Crystallography Open Database

Information card for entry 7218609

Preview

Coordinates	7218609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N O2
Calculated formula	C7 H7 N O2
SMILES	c1c(ccc(c1)N)C(=O)O
Title of publication	Concerning the crystal morphologies of the α and β polymorphs of p-aminobenzoic acid
Authors of publication	Sullivan, Rachel A.; Davey, Roger J.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1015
a	18.562 ± 0.0011 Å
b	3.732 ± 0.0002 Å
c	18.568 ± 0.0012 Å
α	90°
β	93.993 ± 0.006°
γ	90°
Cell volume	1283.15 ± 0.13 Å³
Cell temperature	101.15 ± 0.1 K
Ambient diffraction temperature	101.15 ± 0.1 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	0.072612
Residual factor for significantly intense reflections	0.051566
Weighted residual factors for all reflections included in the refinement	0.134828
Goodness-of-fit parameter for all reflections included in the refinement	1.07268
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218609.cif
133212	2015-03-06	cif/ Updating files of 7218609, 7218610 Original log message: Adding full bibliography for 7218609--7218610.cif.	7218609.cif
126072	2014-10-31	cif/ Adding structures of 7218609, 7218610 via cif-deposit CGI script.	7218609.cif