Crystallography Open Database

Information card for entry 2238627

Preview

Coordinates	2238627.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 4-(trifluoromethyl)-1<i>H</i>-pyrrole-3-carboxylate
Formula	C7 H6 F3 N O2
Calculated formula	C7 H6 F3 N O2
Title of publication	Methyl 4-(trifluoromethyl)-1<i>H</i>-pyrrole-3-carboxylate
Authors of publication	Suchetan, P. A.; Sreenivasa, S.; Palakshamurthy, B. S.; ManojKumar, K. E.; Madan Kumar, S.; Lokanath, N. K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1566
a	16.643 ± 0.002 Å
b	7.1118 ± 0.001 Å
c	6.9618 ± 0.0011 Å
α	90°
β	98.903 ± 0.007°
γ	90°
Cell volume	814.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238627.cif
89569	2013-11-06	cif/ Adding structures of 2238627 via cif-deposit CGI script.	2238627.cif