Information card for entry 4081123

Structure parameters

• Formula: C22 H46 Cl2 N4 Ti
• Calculated formula: C22 H46 Cl2 N4 Ti
• SMILES: C(C)(C)N1C(CCCC)=[N]([Ti]21(Cl)([N](C(C)C)=C(CCCC)N2C(C)C)Cl)C(C)C
• 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: 15.927 ± 0.004 Å
• b: 11.063 ± 0.002 Å
• c: 15.906 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No