Crystallography Open Database

Information card for entry 4330987

Preview

Coordinates	4330987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 Fe N2 Pt S6
Calculated formula	C32 H32 Fe N2 Pt S6
SMILES	[Pt]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)SC2SC(=C3S[c]45[Fe]6789%10%11%12([cH]%13[cH]%10[c]%12(S3)[cH]8[cH]%11%13)[cH]4[cH]7[cH]6[cH]59)SC=2S1
Title of publication	Ferrocene-Dithiolene Hybrids: Control of Strong Donor-Acceptor Electronic Communication to Reverse the Charge Transfer Direction
Authors of publication	Tetsuro Kusamoto; Kenji Takada; Ryota Sakamoto; Shoko Kume; Hiroshi Nishihara
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12102 - 12113
a	14.482 ± 0.003 Å
b	11.329 ± 0.002 Å
c	20.162 ± 0.004 Å
α	90°
β	101.89 ± 0.003°
γ	90°
Cell volume	3236.9 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
179412 (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 4/33/09.	4330987.cif
80447	2013-04-07	cif/ Adding structures of 4330987 via cif-deposit CGI script.	4330987.cif