Crystallography Open Database

Information card for entry 4075304

Preview

Coordinates	4075304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H114 B20 Na6 O10
Calculated formula	C62 H114 B20 Na6 O10
SMILES	[BH]12[BH]345[BH]678[BH]9([BH]%10%11[BH]%12%13[BH]%143([CH]24%12)[BH]2%10%13[BH]79%11[BH]58%142)[C]16[c-]1c2ccccc2cc1.[Na+].[Na+].O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.C1CCCO1.[Na+]
Title of publication	Synthesis and Structural Characterization of New Carboranyl-Indenyl Ligands and Their Lanthanide Complexes
Authors of publication	Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	10
Pages of publication	2617
a	10.677 ± 0.002 Å
b	13.46 ± 0.003 Å
c	15.145 ± 0.003 Å
α	100.01 ± 0.03°
β	108.77 ± 0.03°
γ	100.24 ± 0.03°
Cell volume	1964.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1133
Residual factor for significantly intense reflections	0.099
Weighted residual factors for significantly intense reflections	0.263
Weighted residual factors for all reflections included in the refinement	0.2843
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
178642 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/53.	4075304.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075304.cif
49168	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075299, 4075300, 4075301, 4075302, 4075303, 4075304, 4075305, 4075306, 4075307, 4075308 via cif-deposit CGI script.	4075304.cif