Crystallography Open Database

Information card for entry 4333979

Preview

Coordinates	4333979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 B3 Co2 Mo2 O6 S
Calculated formula	C26 H33 B3 Co2 Mo2 O6 S
SMILES	[BH]123[BH]45[BH]61[Co]1789%104(C(=O)[Mo]4%11%12%13%14%15269([c]2([c]4([c]%11([c]%12([c]%132C)C)C)C)C)[Co]28(C7=O)(C#[O])(C#[O])[Mo]467835%10%14([c]3([c]8([c]7([c]6([c]43C)C)C)C)C)(C1=O)[S]%152)C#[O]
Title of publication	Novel Triple-Decker Sandwich Complex with a Six-Membered [B3Co2(μ4-Te)] Ring as the Middle Deck
Authors of publication	Arunabha Thakur; Kiran Kumar Varma Chakrahari; Bijan Mondal; Sundargopal Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2262 - 2264
a	15.8054 ± 0.0006 Å
b	12.0035 ± 0.0003 Å
c	15.7935 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2996.34 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0192
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0398
Weighted residual factors for all reflections included in the refinement	0.0407
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4333979.cif
99788	2014-02-03	cif/ Adding structures of 4333979 via cif-deposit CGI script.	4333979.cif