Information card for entry 7007103

Structure parameters

• Common name: 1,12-bis(trimethylsilylethynyl)-para-carborane
• Chemical name: 1,12-bis(trimethylsilylethynyl)-para-carborane
• Formula: C12 H28 B10 Si2
• Calculated formula: C12 H28 B10 Si2
• SMILES: [BH]1234[BH]567[BH]89%10[C]%1115(C#C[Si](C)(C)C)[BH]152[BH]2%12%13[BH]%148([BH]869[BH]637[BH]412[C]%13%1486C#C[Si](C)(C)C)[BH]%10%115%12
• Title of publication: Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes.
• Authors of publication: Fox, Mark A.; Cameron, Audrey M.; Low, Paul J.; Paterson, Michael A. J.; Batsanov, Andrei S.; Goeta, Andrés E; Rankin, David W. H.; Robertson, Heather E.; Schirlin, Julien T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 29
• Pages of publication: 3544 - 3560
• a: 21.734 ± 0.003 Å
• b: 7.535 ± 0.001 Å
• c: 6.937 ± 0.001 Å
• α: 90°
• β: 107.77 ± 0.01°
• γ: 90°
• Cell volume: 1081.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No