Information card for entry 7007104

Structure parameters

• Common name: 1-ethynyl-ortho-carborane
• Chemical name: 1-ethynyl-ortho-carborane
• Formula: C4 H12 B10
• Calculated formula: C4 H12 B10
• SMILES: [C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C#C
• 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: 7.0131 ± 0.0004 Å
• b: 20.751 ± 0.0012 Å
• c: 7.0409 ± 0.0004 Å
• α: 90°
• β: 98.85 ± 0.01°
• γ: 90°
• Cell volume: 1012.45 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No