Crystallography Open Database

Information card for entry 7061614

Preview

Coordinates	7061614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N7 O3
Calculated formula	C7 H7 N7 O3
Title of publication	Detonation performance enhancement through a positional isomerism modification strategy
Authors of publication	Hu, Yong; Lu, Zu-Jia; Dong, Wen-Shuai; Zhang, Jian-Guo; Sinditskii, Valery P.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	29
Pages of publication	13874 - 13879
a	12.8331 ± 0.0013 Å
b	6.4142 ± 0.0007 Å
c	12.1223 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	997.84 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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