Crystallography Open Database

Information card for entry 4130229

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Coordinates	4130229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H68 F24 N6 P4
Calculated formula	C92 H68 F24 N6 P4
Title of publication	Cooperative Reactivity in an Extended-Viologen-Based Cyclophane.
Authors of publication	Dale, Edward J.; Ferris, Daniel P.; Vermeulen, Nicolaas A.; Henkelis, James J.; Popovs, Ilja; Juríček, Michal; Barnes, Jonathan C.; Schneebeli, Severin T.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	11
Pages of publication	3667 - 3670
a	24.3589 ± 0.0017 Å
b	16.5544 ± 0.0012 Å
c	10.64 ± 0.0007 Å
α	90°
β	108.44 ± 0.003°
γ	90°
Cell volume	4070.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.1148
Weighted residual factors for significantly intense reflections	0.4426
Weighted residual factors for all reflections included in the refinement	0.4576
Goodness-of-fit parameter for all reflections included in the refinement	2.464
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240740 (current)	2019-11-25	cif/ Adding structures of 4130229 via cif-deposit CGI script.	4130229.cif