Information card for entry 7007105

Structure parameters

• Common name: 1,12-dibromo-para-carborane
• Chemical name: 1,12-dibromo-para-carborane
• Formula: C2 H10 B10 Br2
• Calculated formula: C2 H10 B10 Br2
• SMILES: [BH]1234[BH]567[C]891(Br)[BH]1%10%11[BH]%1238[BH]38%10[BH]%10%131[BH]16([BH]625[BH]4%123[C]8%1316Br)[BH]79%11%10
• 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: 7.0941 ± 0.0004 Å
• b: 7.1764 ± 0.0004 Å
• c: 10.851 ± 0.001 Å
• α: 90°
• β: 104 ± 0.01°
• γ: 90°
• Cell volume: 536.02 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0262
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No