Crystallography Open Database

Information card for entry 4307003

Preview

Coordinates	4307003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H36.63 B3 Cu2 F12 N8 O0.25 S4
Calculated formula	C56 H36 B3 Cu2 F12 N8 O0.3 S4
Title of publication	Localization and Delocalization in a Mixed-Valence Dicopper Helicate
Authors of publication	John C. Jeffery; Thomas Riis-Johannessen; Callum J. Anderson; Christopher J. Adams; Adam Robinson; Stephen P. Argent; Michael D. Ward; Craig R. Rice
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2417 - 2426
a	27.2491 ± 0.0006 Å
b	18.7615 ± 0.0005 Å
c	24.5663 ± 0.0006 Å
α	90°
β	121.939 ± 0.001°
γ	90°
Cell volume	10657.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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