Crystallography Open Database

Information card for entry 4329881

Preview

Coordinates	4329881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H67 B7 Mo4
Calculated formula	C40 H67 B7 Mo4
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Mo]167892345[Mo]2345%10%11%12%13([c]%14([c]5([c]4([c]3([c]2%14C)C)C)C)C)[Mo]2345%14%15%16%17([c]%18([c]2([c]3([c]4([c]5%18C)C)C)C)C)[Mo]2345%18%19%20%21([c]%22([c]5([c]4([c]3([c]2%22C)C)C)C)C)[BH]7%16([BH]6%15[BH]1%10%14)[BH]9%21[BH]8%13%20[BH]%12%19[BH]%11%17%18)C)C)C)C
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	11.249 ± 0.0007 Å
b	11.9772 ± 0.0008 Å
c	18.7277 ± 0.0012 Å
α	77.172 ± 0.003°
β	86.647 ± 0.003°
γ	87.738 ± 0.003°
Cell volume	2455.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.2077
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	4329881.cif
79123	2013-04-04	cif/ Adding structures of 4329881 via cif-deposit CGI script.	4329881.cif