Information card for entry 4075819

Structure parameters

• Formula: C24 H32 B9 Rh
• Calculated formula: C24 H32 B9 Rh
• SMILES: [Rh]12345678([C]9%10%11([BH]%12%131[BH]1%149[BH]9%15%10[BH]%102%11[BH]2%11%15[BH]%15%149[C]9%131([BH]13%12[BH]4%102[BH]%11%1591)c1ccc(cc1)C)c1ccc(cc1)C)[C]1([C@H]2[CH]7=[CH]6[C@@H]([CH]5=1)C2)C8.[Rh]12345678([C]9%10%11([BH]%12%131[BH]1%149[BH]9%15%10[BH]%102%11[BH]2%11%15[BH]%15%149[C]9%131([BH]13%12[BH]4%102[BH]%11%1591)c1ccc(cc1)C)c1ccc(cc1)C)[C]1([C@@H]2[CH]7=[CH]6[C@H]([CH]5=1)C2)C8
• Title of publication: Low-Temperature “1,2 →1,7” Isomerization of Sterically Crowded Icosahedralcloso-((2,3,8-η3):(5,6-η2)- Norbornadien-2-yl)rhodacarborane via the Formation of a Pseudocloso Intermediate. Molecular Structures of [3,3-((2,3,8-η3):(5,6-η2)-C7H7CH2)-1,2-(4‘-MeC6H4)2- 3,1,2-pseudocloso-RhC2B9H9] and 1,2 →1,7 Isomerized Products
• Authors of publication: Safronov, Alexander V.; Dolgushin, Fedor M.; Petrovskii, Pavel V.; Chizhevsky, Igor T.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 2964
• a: 12.7644 ± 0.0013 Å
• b: 12.327 ± 0.0012 Å
• c: 15.8631 ± 0.0016 Å
• α: 90°
• β: 100.063 ± 0.002°
• γ: 90°
• Cell volume: 2457.6 ± 0.4 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 4
• 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: 0.1104
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No