Information card for entry 4325004

Structure parameters

• Formula: C14 H30 B10 N2 O2
• Calculated formula: C14 H30 B10 N2 O2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%125[BH]5%13%14[BH]%151([BH]1%162[BH]25%15[BH]81([BH]9%11%132)[C]47%10%16C1=N[C@H](CO1)C(C)C)[C]36%12%14C1=N[C@H](CO1)C(C)C
• Title of publication: m-Carborane-Based Chiral NBN Pincer-Metal Complexes: Synthesis, Structure, and Application in Asymmetric Catalysis
• Authors of publication: Mohamed E. El-Zaria; Hidekazu Arii; Hiroyuki Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4149 - 4161
• a: 6.6356 ± 0.0008 Å
• b: 15.8615 ± 0.0019 Å
• c: 19.74 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2077.6 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No