Crystallography Open Database

Information card for entry 2204259

2204258 << 2204259 >> 2204260

Preview

Structure parameters

Formula	C14 H13 N3 O6
Calculated formula	C14 H13 N3 O6
SMILES	O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.[NH3+]Cc1ccccc1
Title of publication	Benzylammonium 3,5-dinitrobenzoate
Authors of publication	Ohba, Shigeru; Ito, Yoshikatsu; Arimoto, Satoru
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	10
Pages of publication	o1833 - o1834
a	11.602 ± 0.003 Å
b	6.2657 ± 0.0012 Å
c	10.898 ± 0.002 Å
α	90°
β	106.85 ± 0.02°
γ	90°
Cell volume	758.2 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.