Crystallography Open Database

Information card for entry 4335153

Preview

Coordinates	4335153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Cu Fe O3 P2
Calculated formula	C40 H39 Cu Fe O3 P2
SMILES	[Cu]12([P]([c]34[Fe]56789%10%11([cH]4[cH]6[cH]7[cH]38)[c]4([P]1(c1ccccc1)c1ccccc1)[cH]9[cH]%10[cH]%11[cH]45)(c1ccccc1)c1ccccc1)[O]=C(O2)C.O1CCCC1
Title of publication	Copper Chalcogenide Clusters Stabilized with Ferrocene-Based Diphosphine Ligands
Authors of publication	Chhatra B. Khadka; Bahareh Khalili Najafabadi; Mahdi Hesari; Mark S. Workentin; John F. Corrigan
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6798 - 6805
a	13.2746 ± 0.0016 Å
b	17.144 ± 0.002 Å
c	16.1254 ± 0.0019 Å
α	90°
β	108.298 ± 0.002°
γ	90°
Cell volume	3484.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.089
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335153.cif
101060	2014-02-10	cif/ Adding structures of 4335153 via cif-deposit CGI script.	4335153.cif