Crystallography Open Database

Information card for entry 4121165

Preview

Coordinates	4121165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H124 Cu6 O2 P6
Calculated formula	C98 H124 Cu6 O2 P6
SMILES	c1cccc([P](C(C)C)(c2ccccc2)[Cu]234567[H]8[Cu]9%10%11%126([Cu]6%13%144([H]2[Cu]24%1536([P](C(C)C)(c3ccccc3)c3ccccc3)[H]%13[Cu]36%11%144([H]2[Cu]78%12%156([H]%103)[P](C(C)C)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(C(C)C)c2ccccc2)([P](C(C)C)(c2ccccc2)c2ccccc2)[H]59)[P](c2ccccc2)(C(C)C)c2ccccc2)c1.O1CCCC1.O1CCCC1
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	13.0054 ± 0.001 Å
b	13.881 ± 0.0011 Å
c	14.6853 ± 0.0012 Å
α	68.935 ± 0.001°
β	74.621 ± 0.001°
γ	72.068 ± 0.001°
Cell volume	2317.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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.	4121165.cif
107342	2014-03-18	cif/ Adding structures of 4121165 via cif-deposit CGI script.	4121165.cif