Crystallography Open Database

Information card for entry 4060287

Preview

Coordinates	4060287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H60 B8 Fe2 N2 Si4
Calculated formula	C22 H60 B8 Fe2 N2 Si4
SMILES	[Fe]123456789%10[Fe]%11%12%13([BH]%14%154[BH]43[C]32([Si](C)(C)C)[C]21([Si](C)(C)C)[BH]5%11%14[BH]%15432)([BH]129[BH]38[C]47([Si](C)(C)C)[C]56([Si](C)(C)C)[BH]%10%121[BH]2345)[N](CC[N]%13(C)C)(C)C
Title of publication	Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes. 31. New Insights into Reaction Pathways of Carborane Ligand Systems: Synthetic, Structural, Spectroscopic, and Electrochemical Studies on Sandwich and Half-Sandwich Metallacarboranes of Iron, Cobalt, and Nickel
Authors of publication	Tomlinson, Susan; Zheng, Chong; Hosmane, Narayan S.; Yang, Jimin; Wang, Ying; Zhang, Hongming; Gray, Thomas G.; Demissie, Temesgen; Maguire, John A.; Baumann, Frank; Klein, Axel; Sarkar, Biprajit; Kaim, Wolfgang; Lipscomb, William N.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	9
Pages of publication	2177 - 2187
a	12.574 ± 0.001 Å
b	16.472 ± 0.001 Å
c	18.363 ± 0.002 Å
α	90°
β	92.06 ± 0.01°
γ	90°
Cell volume	3800.9 ± 0.6 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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