Crystallography Open Database

Information card for entry 1506845

Preview

Coordinates	1506845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2
Calculated formula	C22 H24 N2
SMILES	N(c1ccc(Nc2c(cccc2C)C)cc1)c1c(cccc1C)C
Title of publication	The Class II/III Transition Electron Transfer on an Infrared Vibrational Time Scale forN,N‘-Diphenyl-1,4-phenylenediamine Structures
Authors of publication	Nishiumi, Toyohiko; Nomura, Yasuhiro; Chimoto, Yuya; Higuchi, Masayoshi; Yamamoto, Kimihisa
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	23
Pages of publication	7992
a	8.062 ± 0.001 Å
b	14.302 ± 0.002 Å
c	7.977 ± 0.001 Å
α	90°
β	103.46 ± 0.01°
γ	90°
Cell volume	894.5 ± 0.2 Å³
Cell temperature	297.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506845.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506845.cif
51484	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506845 via cif-deposit CGI script.	1506845.cif