Crystallography Open Database

Information card for entry 4075577

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H36.5 B9.5 Ir Rh S2
Calculated formula	C20 H36.5 B9.5 Ir Rh S2
SMILES	[Ir]123456([Rh]789%10([S]1[C]1%11%12%13[BH]%14%15%16[BH]%17%181[BH]1%19%11[BH]%11%20%12[BH]%12%21%19[BH]%19%181[BH]1%15%17[BH]%15%17%14[BH]%11%12([BH]%21%191%15)[C]%13%16%20%17[S]27)[CH]1=[CH]8CC[CH]9=[CH]%10CC1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[Ir]123456([Rh]789%10([S]1[C]1%11%12[BH]%13%14%15[BH]%16%171[BH]1%11[BH]%11%18[BH]%19%161[BH]1%15%17[BH]%15%17%14[BH]%11([BH]%18%191%15)[C]%12%13%17[S]27)[CH]1=[CH]8CC[CH]9=[CH]%10CC1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
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	10.542 ± 0.003 Å
b	14.967 ± 0.004 Å
c	17.522 ± 0.005 Å
α	90°
β	93.321 ± 0.005°
γ	90°
Cell volume	2760 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0879
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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