Crystallography Open Database

Information card for entry 7251972

7251971 << 7251972 >> 7251973

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Coordinates	7251972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N4 O4
Calculated formula	C5 H6 N4 O4
Title of publication	Balancing energy and safety in a nitropyrazole-based melt-cast explosive carrier: 1,4-dimethyl-3,5-dinitropyrazole
Authors of publication	Yue, Jin; Lu, Zu-jia; Li, Cong; Yu, Qi-yao; Zhang, Jian-guo
Journal of publication	CrystEngComm
Year of publication	2026
a	13.3559 ± 0.0018 Å
b	6.2127 ± 0.0008 Å
c	9.4897 ± 0.0011 Å
α	90°
β	106.536 ± 0.012°
γ	90°
Cell volume	754.85 ± 0.17 Å³
Cell temperature	118 ± 0.14 K
Ambient diffraction temperature	118 ± 0.14 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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