Crystallography Open Database

Information card for entry 4507333

Preview

Coordinates	4507333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O3
Calculated formula	C12 H13 N3 O3
SMILES	O=C([O-])c1c(O)cc(N)cc1.[nH+]1ccc(N)cc1
Title of publication	Multiple Crystal Forms ofp-Aminosalicylic Acid: Salts, Salt Co-Crystal Hydrate, Co-Crystals, and Co-Crystal Polymorphs
Authors of publication	Goswami, Pramod Kumar; Thaimattam, Ram; Ramanan, Arunachalam
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	360
a	13.3978 ± 0.0019 Å
b	12.5471 ± 0.0017 Å
c	13.8797 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2333.2 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0714
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.256
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
179609 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/73.	4507333.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507333.cif
73922	2013-02-21	cif/ Adding structures of 4507331, 4507332, 4507333, 4507334, 4507335, 4507336, 4507337 via cif-deposit CGI script.	4507333.cif