Information card for entry 2022692

Structure parameters

• Chemical name: <i>closo</i>-9-[4-(Dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)
• Formula: C22 H29 B10 N
• Calculated formula: C22 H29 B10 N
• SMILES: N(c1ccc(cc1)[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%11%17%12[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[BH]16%10%14)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Pitfalls of a structure determination: The structure of closo-9-[4-(dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)
• Authors of publication: Milewski, Max; Caminade, Anne-Marie; Hey-Hawkins, Evamarie; Lönnecke, Peter
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 13.0128 ± 0.0002 Å
• b: 27.1423 ± 0.0004 Å
• c: 13.9114 ± 0.0003 Å
• α: 90°
• β: 109.485 ± 0.002°
• γ: 90°
• Cell volume: 4632.07 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes