Crystallography Open Database

Information card for entry 7213059

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Coordinates	7213059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H4 N2 O8
Calculated formula	C9.001 H4 N2 O8
Title of publication	Pseudopolymorphs of 3,5-dinitrosalicylic acid
Authors of publication	Senthil Kumar, V. S.; Kuduva, Srinivasan S.; Desiraju, Gautam R.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	1999
Journal issue	6
Pages of publication	1069
a	11.3053 ± 0.001 Å
b	6.0266 ± 0.0005 Å
c	16.9126 ± 0.0002 Å
α	90°
β	97.921 ± 0.009°
γ	90°
Cell volume	1141.3 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1348
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2424
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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