Crystallography Open Database

Information card for entry 8104918

Preview

Coordinates	8104918.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-ammonio-4-aminobenzoate
Chemical name	3-ammonio-4-aminobenzoate
Formula	C7 H8 N2 O2
Calculated formula	C7 H8 N2 O2
SMILES	O=C([O-])c1cc([NH3+])c(N)cc1
Title of publication	The crystal structure of 3-ammonio-4-aminobenzoate, C7H8N2O2 – a second polymorph
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	187 - 188
a	8.9884 ± 0.0006 Å
b	6.049 ± 0.0004 Å
c	12.129 ± 0.0008 Å
α	90°
β	95.4 ± 0.002°
γ	90°
Cell volume	656.54 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.044
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274072 (current)	2022-03-29	cif/ Adding structures of 8104918 via cif-deposit CGI script.	8104918.cif