Information card for entry 7115852

Structure parameters

• Formula: C24 H55 B10 Li N4 O2
• Calculated formula: C24 H55 B10 Li N4 O2
• SMILES: [N]1(=C2N(C(C)C)BN(/C(=N/C(C)C)[BH]345[C]672[BH]28[CH]9%10[BH]%11%128[BH]862[B]237([H][Li]1([O]1CCCC1)[O]1CCCC1)[BH]1%118[BH]342[BH]59[BH]%10%1213)C(C)C)C(C)C
• Title of publication: Unprecedented formation of polycyclic diazadiborepine derivatives through cage deboronation of m-carborane
• Authors of publication: Nicole Harmgarth; Cristian G. Hrib; Volker Lorenz; Liane Hilfert; Frank T. Edelmann
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13239
• a: 11.176 ± 0.002 Å
• b: 11.555 ± 0.002 Å
• c: 14.069 ± 0.003 Å
• α: 81.66 ± 0.03°
• β: 71.23 ± 0.03°
• γ: 75.56 ± 0.03°
• Cell volume: 1661.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No