Crystallography Open Database

Information card for entry 7117944

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Structure parameters

Formula	C44 H54 F24 N6 P4 S4
Calculated formula	C44 H54 F24 N6 P4 S4
SMILES	c1cc2cc[n+]1CCCCCCC[n+]1ccc(c3cc[n+](cc3)CCCCCCC[n+]3ccc2cc3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].S1C(SC=C1)=C1SC=CS1.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
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	10.0815 ± 0.0007 Å
b	13.6749 ± 0.001 Å
c	23.3545 ± 0.0014 Å
α	90°
β	115.451 ± 0.003°
γ	90°
Cell volume	2907.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.266
Weighted residual factors for all reflections included in the refinement	0.2952
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117944.cif
169187	2015-10-20	cif/ Adding structures of 7117940, 7117941, 7117942, 7117943, 7117944, 7117945, 7117946 via cif-deposit CGI script.	7117944.cif