Information card for entry 7028006

Structure parameters

• Formula: C13 H31 B10 I Mo N2 O S2
• Calculated formula: C13 H31 B10 I Mo N2 O S2
• SMILES: [Mo]12345(I)(S[C]6789[C]%10%11%12(S1)[BH]1%13%14[BH]%15%16%17[BH]%186([BH]7%101%15)[BH]16%17[BH]7%14%16[BH]%10%12%13[BH]%128%11[BH]9%181[BH]67%10%12)(N=O)[cH]1[cH]2[cH]3[cH]4[cH]51.[NH+](CC)(CC)CC
• Title of publication: Transition metal complexes containing the 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand: crystal structures of [4-MeC5H4NMe]2[Pd(S2C2B10H10)I2], [NEt3H][Mo(η5-C5H5)(NO)(S2C2B10H10)I], [NBu4][Re(O)(S2C2B10H10)2] and [4-MeC5H4NMe]2[{Mo(O)(μ-O)(S2C2B10H10)}2]
• Authors of publication: McKinney, James D.; Chen, Hongli; Hamor, Thomas A.; Paxton, Keith; Jones, Christopher J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 13
• Pages of publication: 2163
• a: 14.222 ± 0.003 Å
• b: 16.514 ± 0.003 Å
• c: 10.959 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2573.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.0853
• Goodness-of-fit parameter for all reflections: 1.181
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No