Crystallography Open Database

Information card for entry 4331727

Preview

Coordinates	4331727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H35 B Cu F20 N3 P2
Calculated formula	C61 H35 B Cu F20 N3 P2
SMILES	[Cu]12([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1c1[n]2c(ccn1)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Solvated-Ion-Pairing-Sensitive Molecular Bistability Based on Copper(I)-Coordinated Pyrimidine Ring Rotation
Authors of publication	Michihiro Nishikawa; Kuniharu Nomoto; Shoko Kume; Hiroshi Nishihara
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	369 - 380
a	9.2522 ± 0.0012 Å
b	35.88 ± 0.005 Å
c	16.941 ± 0.002 Å
α	90°
β	105.4 ± 0.002°
γ	90°
Cell volume	5422 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331727.cif
97836	2014-01-29	cif/ Adding structures of 4331727 via cif-deposit CGI script.	4331727.cif