Crystallography Open Database

Information card for entry 7117945

Preview

Coordinates	7117945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 F12 N5 O0.5 P2
Calculated formula	C34 H44 F12 N5 O0.5 P2
SMILES	c1cc2cc[n+]1CCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCC[n+]1ccc2cc1.C(#N)C.C(C)OCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Viologen cyclophanes: redox controlled host-guest interactions
Authors of publication	Mathilde Berville; Lydia Karmazin; Jennifer A. Wytko; Jean Weiss
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15772
a	15.7788 ± 0.0005 Å
b	17.1208 ± 0.0007 Å
c	28.0061 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7565.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2103
Weighted residual factors for all reflections included in the refinement	0.2402
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
193656 (current)	2017-03-04	cif/7: Fixing Z values and formulae	7117945.cif
169187	2015-10-20	cif/ Adding structures of 7117940, 7117941, 7117942, 7117943, 7117944, 7117945, 7117946 via cif-deposit CGI script.	7117945.cif