Crystallography Open Database

Information card for entry 7211897

Preview

Coordinates	7211897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Cl2 N2
Calculated formula	C13 H16 Cl2 N2
Title of publication	A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.
Authors of publication	Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3824 - 3833
a	6.0828 ± 0.0009 Å
b	4.5346 ± 0.0009 Å
c	24.586 ± 0.005 Å
α	90°
β	90.694 ± 0.012°
γ	90°
Cell volume	678.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1247
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
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
180449 (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 7/21/18.	7211897.cif
92464	2014-01-12	cif/ Adding structures of 7211896, 7211897, 7211898 via cif-deposit CGI script.	7211897.cif