Crystallography Open Database

Information card for entry 4075579

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Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H48 B9 Ir3 O Se2
Calculated formula	C27 H48 B9 Ir3 O Se2
SMILES	[Ir]123456([BH]789[BH]%10%11%12[B]%13%14%15([O]([Ir]%16%17%18%19([CH]%20=[CH]%17CC[CH]%18=[CH]%19CC%20)[Se]%17[Ir]%18%19%20%21[CH]%22=[CH]%19CC[CH]%20=[CH]%21CC%22)C)[BH]%19%20%11[BH]%118%10[BH]817[BH]172[BH]%13%19([BH]%20%1181)[C]3%147%17[C]49%12%15[Se]%16%18)[CH]1=[CH]5C6CCCCC1
Title of publication	Formation of Cup-Shaped Metallic Clusters via B−H Activation at the B(3)/B(6) Site of anortho-Carborane-1,2-dichalcogenolato Ligand
Authors of publication	Wang, Jian-Qiang; Herberhold, Max; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	14
Pages of publication	3508
a	11.587 ± 0.003 Å
b	12.647 ± 0.003 Å
c	12.776 ± 0.003 Å
α	86.511 ± 0.004°
β	74.525 ± 0.004°
γ	68.482 ± 0.004°
Cell volume	1677.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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