Crystallography Open Database

Information card for entry 2211144

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Structure parameters

Chemical name	5-Nitroisophthalic acid hydrate
Formula	C8 H7 N O7
Calculated formula	C8 H7 N O7
SMILES	O=N(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O
Title of publication	A second orthorhombic polymorph of 5-nitroisophthalic acid monohydrate
Authors of publication	Muhammad I. Saleh; Weng-Thim Tham; Rohana Adnan; Eny Kusrini; Shea-Lin Ng; Hoong-Kun Fun
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	11
Pages of publication	o4837 - o4839
a	9.6139 ± 0.0002 Å
b	10.5459 ± 0.0002 Å
c	17.3756 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1761.66 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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