Information card for entry 4081108

Structure parameters

• Formula: C24 H56 B10 N4 Ti
• Calculated formula: C24 H56 B10 N4 Ti
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%126[BH]615[BH]153[BH]3%13%14[BH]%159([C]9278[Ti]27([N](C(C)C)=C(N2C(C)C)CCCC)([C]45%14%159)[N](C(C)C)=C(N7C(C)C)CCCC)[BH]%10%113[BH]%1261%13
• Title of publication: Synthesis of Neutral Group 4 Metal‒Carboryne Complexes and Their Reactivity toward Unsaturated Molecules
• Authors of publication: Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4292
• a: 18.043 ± 0.003 Å
• b: 11.732 ± 0.002 Å
• c: 16.682 ± 0.003 Å
• α: 90°
• β: 102.948 ± 0.003°
• γ: 90°
• Cell volume: 3441.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.132
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No