Crystallography Open Database

Information card for entry 7211898

Preview

Coordinates	7211898.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C39 H46 Cl2 N6 O
Calculated formula	C39 H46 Cl2 N6 O
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	25.6208 ± 0.0005 Å
b	5.7067 ± 0.0002 Å
c	13.7826 ± 0.0005 Å
α	90°
β	118.962 ± 0.001°
γ	90°
Cell volume	1763.14 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7211898.cif
92464	2014-01-12	cif/ Adding structures of 7211896, 7211897, 7211898 via cif-deposit CGI script.	7211898.cif