Crystallography Open Database

Information card for entry 1507223

Preview

Coordinates	1507223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 F12 N2 O2 P2
Calculated formula	C20 H24 F12 N2 O2 P2
SMILES	[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O(c1c(OC)cccc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption
Authors of publication	Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2003
Journal volume	107
Journal issue	35
Pages of publication	9261
a	7.3945 ± 0.0001 Å
b	11.5399 ± 0.0002 Å
c	30.4358 ± 0.0004 Å
α	90°
β	94.7525 ± 0.0006°
γ	90°
Cell volume	2588.21 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1983
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (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 1.	1507223.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507223.cif
53755	2012-04-20	cif/ Adding structures of 1507223 via cif-deposit CGI script.	1507223.cif