Information card for entry 2005647

Structure parameters

• Formula: C10 H17 B10 N O
• Calculated formula: C10 H17 B10 N O
• SMILES: O(c1cc(ccc1)C#N)C[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671
• Title of publication: 3-[1,2-Dicarba-<i>closo</i>-dodecacarboranyl(methyleneoxy)]benzonitrile
• Authors of publication: White, J. M.; Bateman, S. A.; Kelly, D. P.; Martin, R. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2785 - 2787
• a: 6.8995 ± 0.0004 Å
• b: 11.3444 ± 0.0006 Å
• c: 11.537 ± 0.001 Å
• α: 114.436 ± 0.007°
• β: 92.049 ± 0.006°
• γ: 104.428 ± 0.005°
• Cell volume: 786.26 ± 0.11 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.165
• Weighted residual factors for significantly intense reflections: 0.1408
• Goodness-of-fit parameter for all reflections: 0.809
• Goodness-of-fit parameter for significantly intense reflections: 0.816
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα(Nifiltered
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No