Information card for entry 4324086

Structure parameters

• Common name: dodecahydro-arachno-bis-acetonitrile
• Formula: C4 H18 B10 N2
• Calculated formula: C4 H18 B10 N2
• SMILES: C(C)#[N][BH]12[BH]345[BH]671[BH]18([BH]9([BH]%10%111[BH]1%129[BH]23([BH]4%101[BH]568%11)[H]%12)[N]#CC)[H]7
• Title of publication: Real-Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes
• Authors of publication: Stefan Mebs; Roman Kalinowski; Simon Grabowsky; Diana Förster; Rainer Kickbusch; Eugen Justus; Wolfgang Morgenroth; Carsten Paulmann; Peter Luger; Detlef Gabel; Dieter Lentz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 90 - 103
• a: 15.187 ± 0.003 Å
• b: 11.127 ± 0.002 Å
• c: 7.762 ± 0.001 Å
• α: 90°
• β: 112.66 ± 0.01°
• γ: 90°
• Cell volume: 1210.4 ± 0.4 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for all reflections included in the refinement: 0.03
• RFsqd: 0.021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.604
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No