Crystal Structure of 3,4-Dinitropyrazole

Lei Yin; Zhi Bin Zhang; Jian Guo Zhang; Xin Yin

doi:10.11943/j.issn.1006-9941.2016.10.007

Crystal Structure of 3,4-Dinitropyrazole

Lei Yin, Zhi Bin Zhang, Jian Guo Zhang^*, Xin Yin

^*此作品的通讯作者

机电学院

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

9 引用（Scopus）

摘要

To obtain the solvent-free single crystal of 3,4-dinitropyrazole (DNP) structure, DNP was synthesized by a 3-step method using pyrazole as raw material. The single crystal of DNP was cultured by solvent evaporation method using ether as solvent. Its single crystal structure was determined by a X-ray single-crystal diffractometer. Results show that the crystal is monoclinic, space group is P2₁/c, with cell parameters of a=9.9801(8)Å, b=11.9959(9)Å, c=9.7192(7)Å, β=94.232(1)°, V=1160.41(15)Å³, F(000)= 640, Z=8, D_c=1.80969 g·cm^-3.The existence of numerous intermolecular hydrogen bonds and the π-π stacking interaction existed between the DNP molecules make the DNP molecules stably exist.

源语言	英语
页（从-至）	965-968
页数	4
期刊	Hanneng Cailiao/Chinese Journal of Energetic Materials
卷	24
期	10
DOI	https://doi.org/10.11943/j.issn.1006-9941.2016.10.007
出版状态	已出版 - 25 10月 2016

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@article{c9b8ec31a0b144af83af048712e5aeb4,

title = "Crystal Structure of 3,4-Dinitropyrazole",

abstract = "To obtain the solvent-free single crystal of 3,4-dinitropyrazole (DNP) structure, DNP was synthesized by a 3-step method using pyrazole as raw material. The single crystal of DNP was cultured by solvent evaporation method using ether as solvent. Its single crystal structure was determined by a X-ray single-crystal diffractometer. Results show that the crystal is monoclinic, space group is P21/c, with cell parameters of a=9.9801(8){\AA}, b=11.9959(9){\AA}, c=9.7192(7){\AA}, β=94.232(1)°, V=1160.41(15){\AA}3, F(000)= 640, Z=8, Dc=1.80969 g·cm-3.The existence of numerous intermolecular hydrogen bonds and the π-π stacking interaction existed between the DNP molecules make the DNP molecules stably exist.",

keywords = "3,4-dinitripyrazole, Energetic compound, Single crystal structure",

author = "Lei Yin and Zhang, {Zhi Bin} and Zhang, {Jian Guo} and Xin Yin",

year = "2016",

month = oct,

day = "25",

doi = "10.11943/j.issn.1006-9941.2016.10.007",

language = "English",

volume = "24",

pages = "965--968",

journal = "Hanneng Cailiao/Chinese Journal of Energetic Materials",

issn = "1006-9941",

publisher = "Institute of Chemical Materials, China Academy of Engineering Physics",

number = "10",

}

TY - JOUR

T1 - Crystal Structure of 3,4-Dinitropyrazole

AU - Yin, Lei

AU - Zhang, Zhi Bin

AU - Zhang, Jian Guo

AU - Yin, Xin

PY - 2016/10/25

Y1 - 2016/10/25

N2 - To obtain the solvent-free single crystal of 3,4-dinitropyrazole (DNP) structure, DNP was synthesized by a 3-step method using pyrazole as raw material. The single crystal of DNP was cultured by solvent evaporation method using ether as solvent. Its single crystal structure was determined by a X-ray single-crystal diffractometer. Results show that the crystal is monoclinic, space group is P21/c, with cell parameters of a=9.9801(8)Å, b=11.9959(9)Å, c=9.7192(7)Å, β=94.232(1)°, V=1160.41(15)Å3, F(000)= 640, Z=8, Dc=1.80969 g·cm-3.The existence of numerous intermolecular hydrogen bonds and the π-π stacking interaction existed between the DNP molecules make the DNP molecules stably exist.

AB - To obtain the solvent-free single crystal of 3,4-dinitropyrazole (DNP) structure, DNP was synthesized by a 3-step method using pyrazole as raw material. The single crystal of DNP was cultured by solvent evaporation method using ether as solvent. Its single crystal structure was determined by a X-ray single-crystal diffractometer. Results show that the crystal is monoclinic, space group is P21/c, with cell parameters of a=9.9801(8)Å, b=11.9959(9)Å, c=9.7192(7)Å, β=94.232(1)°, V=1160.41(15)Å3, F(000)= 640, Z=8, Dc=1.80969 g·cm-3.The existence of numerous intermolecular hydrogen bonds and the π-π stacking interaction existed between the DNP molecules make the DNP molecules stably exist.

KW - 3,4-dinitripyrazole

KW - Energetic compound

KW - Single crystal structure

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U2 - 10.11943/j.issn.1006-9941.2016.10.007

DO - 10.11943/j.issn.1006-9941.2016.10.007

M3 - Article

AN - SCOPUS:84991663480

SN - 1006-9941

VL - 24

SP - 965

EP - 968

JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 10

ER -

Crystal Structure of 3,4-Dinitropyrazole

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