Crystallography Open Database

Information card for entry 7232997

Preview

Coordinates	7232997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 N8 O4
Calculated formula	C9 H6 N8 O4
Title of publication	Optimizing the molecular structure and packing style of a crystal by intramolecular cyclization from picrylhydrazone to indazole
Authors of publication	Tang, Jie; Cheng, Guangbin; Zhao, Ying; Yang, Pengju; Ju, Xuehai; Yang, Hongwei
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	32
Pages of publication	4701
a	7.5895 ± 0.0008 Å
b	9.8629 ± 0.001 Å
c	14.7226 ± 0.0017 Å
α	90°
β	95.149 ± 0.004°
γ	90°
Cell volume	1097.6 ± 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	0.1335
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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