Crystallography Open Database

Information card for entry 4104112

Preview

Coordinates	4104112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl N O2
Calculated formula	C14 H12 Cl N O2
SMILES	Clc1cccc(Nc2c(C(=O)O)cccc2)c1C
Title of publication	Polymer-Induced Heteronucleation of Tolfenamic Acid: Structural Investigation of a Pentamorph
Authors of publication	Vilmalí López-Mejías; Jeff W. Kampf; Adam J. Matzger
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4554 - 4555
a	7.6356 ± 0.0015 Å
b	11.305 ± 0.002 Å
c	28.065 ± 0.006 Å
α	90°
β	93.03 ± 0.03°
γ	90°
Cell volume	2419.2 ± 0.8 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178787 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41.	4104112.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104112.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104112.cif
28621	2011-10-31	../uploads/cif-deposit/cod/cif Adding structures of 4104112 via cif-deposit CGI script.	4104112.cif