Crystallography Open Database

Information card for entry 8102207

Preview

Coordinates	8102207.cif

Structure parameters

Chemical name	2,5-dimethyl-1-(4-carboxy-phenyl)pyrrole
Formula	C13 H13 N O2
Calculated formula	C13 H13 N O2
Title of publication	Crystal structure of 2,5-dimethyl-1-(4-carboxy-phenyl)pyrrole, C13H13NO2
Authors of publication	Manuela Ramos Silva; Joana A. Silva; Ana M. Urbano; Ana C. Santos; Abilío J. F. N. Sobral; Ana Matos Beja; José A. Paixão
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	1
Pages of publication	33
a	12.4741 ± 0.0002 Å
b	11.1481 ± 0.0002 Å
c	16.3617 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2275.3 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102207.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102207.cif
12946	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102207 via cif-deposit CGI script.	8102207.cif