Crystallography Open Database

Information card for entry 7244998

Preview

Coordinates	7244998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N4 O10
Calculated formula	C16 H16 N4 O10
SMILES	C(c1c(cc(cc1)C(=O)O)N(=O)=O)Oc1cc(c(cc1N(=O)=O)N(=O)=O)[O-].C[NH2+]C
Title of publication	Construction of highly energetic metal–organic frameworks with a nitrobenzene derivative
Authors of publication	Zong, Zhihui; Zhou, Feiya; Chang, Qinghua; Shen, Jingyi; Wang, Shan; Liang, Lili
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	21
Pages of publication	3953 - 3961
a	11.6739 ± 0.0009 Å
b	16.4155 ± 0.0012 Å
c	9.8625 ± 0.0007 Å
α	90°
β	108.505 ± 0.002°
γ	90°
Cell volume	1792.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1125
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275692 (current)	2022-05-31	cif/ Adding structures of 7244998, 7244999, 7245000, 7245001 via cif-deposit CGI script.	7244998.cif