Crystallography Open Database

Information card for entry 4121163

Preview

Coordinates	4121163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H75 Cu3 P6
Calculated formula	C90 H75 Cu3 P6
SMILES	[Cu]1234([Cu]56([H]3)([Cu]31([H]4)([H]6)[P](c1ccccc1)(c1c([P]3(c3ccccc3)c3ccccc3)cccc1)c1ccccc1)[P](c1c([P]5(c3ccccc3)c3ccccc3)cccc1)(c1ccccc1)c1ccccc1)[P](c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1
Title of publication	Electron Transfer from Hexameric Copper Hydrides
Authors of publication	Michael S. Eberhart; Jack R. Norton; Ashley Zuzek; Wesley Sattler; Serge Ruccolo
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17262 - 17265
a	21.758 ± 0.013 Å
b	15.19 ± 0.009 Å
c	26.251 ± 0.016 Å
α	90°
β	112.054 ± 0.009°
γ	90°
Cell volume	8041 ± 8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121163.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4121163.cif
107340	2014-03-18	cif/ Adding structures of 4121163 via cif-deposit CGI script.	4121163.cif