Crystallography Open Database

Information card for entry 4329882

Preview

Coordinates	4329882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 B4 Fe Mo2 O3 Te
Calculated formula	C23 H30 B4 Fe Mo2 O3 Te
SMILES	[B]123[B]45[B]671[B]1[Mo]89%10%11%12%1336([c]3([c]8([c]9([c]%10([c]%113C)C)C)C)C)[Fe]324(C#[O])(C#[O])(C#[O])[Mo]2468571%12([c]1([c]2([c]4([c]6([c]81C)C)C)C)C)[Te]%133
Title of publication	Novel Class of Heterometallic Cubane and Boride Clusters Containing Heavier Group 16 Elements
Authors of publication	Arunabha Thakur; Soumik Sao; V. Ramkumar; Sundargopal Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8322 - 8330
a	8.5599 ± 0.0005 Å
b	15.6973 ± 0.001 Å
c	20.8469 ± 0.0011 Å
α	90°
β	90.292 ± 0.002°
γ	90°
Cell volume	2801.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0837
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
179401 (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 4/32/98.	4329882.cif
79124	2013-04-04	cif/ Adding structures of 4329882 via cif-deposit CGI script.	4329882.cif