Crystallography Open Database

Information card for entry 7232999

Preview

Coordinates	7232999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Cl N9 O6
Calculated formula	C9 H8 Cl N9 O6
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	7.773 ± 0.006 Å
b	9.309 ± 0.008 Å
c	10.386 ± 0.008 Å
α	77.691 ± 0.017°
β	78.764 ± 0.017°
γ	87.961 ± 0.018°
Cell volume	720.2 ± 1 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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