Information card for entry 4075868

Structure parameters

• Formula: C38 H42 B10 Cu2 P2
• Calculated formula: C38 H42 B10 Cu2 P2
• SMILES: [Cu]123456([CH]78[BH]9%101[BH]1%11%128[BH]827[B]27%13%144[H][Cu]46%14([B]6%1457([CH]539[BH]3%10%11[BH]79%12[BH]182[BH]%13%149[BH]6537)[H]4)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Reactivity of the 13-Vertex Metallacarborane Anions [4,4,4-(CO)3-closo-4,1,6-MC2B10H12]-(M = Re, Mn)
• Authors of publication: Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 14
• Pages of publication: 3386
• a: 9.9527 ± 0.0009 Å
• b: 20.7859 ± 0.0019 Å
• c: 19.0028 ± 0.0018 Å
• α: 90°
• β: 93.238 ± 0.004°
• γ: 90°
• Cell volume: 3924.9 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No