Crystallography Open Database

Information card for entry 4507334

Preview

Coordinates	4507334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O4
Calculated formula	C12 H12 N2 O4
SMILES	O=C([O-])c1c(O)cc(N)cc1.Oc1c[nH+]ccc1
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	12.951 ± 0.004 Å
b	5.1138 ± 0.0015 Å
c	17.068 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1130.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.291
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.	4507334.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507334.cif
73922	2013-02-21	cif/ Adding structures of 4507331, 4507332, 4507333, 4507334, 4507335, 4507336, 4507337 via cif-deposit CGI script.	4507334.cif