Crystallography Open Database

Information card for entry 4329444

Preview

Coordinates	4329444.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-({pentacyclo[6.6.6.0^2,7^.0^9,14^.0^15,20^]icosa-2,4,6,9,11, 13,15(20),16,18-nonaen1-ylsulfanyl}copperylidene)-1,3-bis(2,4,6- trimethylphenyl))-2,3-dihydro-1H-imidazole
Formula	C41 H37 Cu N2 S
Calculated formula	C41 H37 Cu N2 S
SMILES	[Cu](SC12c3ccccc3C(c3ccccc13)c1c2cccc1)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Synthesis and Structures of Cuprous Triptycylthiolate Complexes
Authors of publication	Skylar J. Ferrara; Joel T. Mague; James P. Donahue
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6567 - 6576
a	8.3547 ± 0.0015 Å
b	9.899 ± 0.0017 Å
c	20.568 ± 0.004 Å
α	78.984 ± 0.002°
β	80.382 ± 0.002°
γ	80.95 ± 0.002°
Cell volume	1632.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0618
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329444.cif
78501	2013-04-02	cif/ Adding structures of 4329444 via cif-deposit CGI script.	4329444.cif