Information card for entry 7001940

Structure parameters

• Formula: C25 H36 Cl2 N4 Zr
• Calculated formula: C25 H36 Cl2 N4 Zr
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Zr](N(C)C)(N(C)C)(Cl)Cl
• Title of publication: Synthesis and structure of early transition metal NHC complexes
• Authors of publication: Lorber, Christian; Vendier, Laure
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6972
• a: 9.5739 ± 0.0003 Å
• b: 16.2577 ± 0.0004 Å
• c: 17.9949 ± 0.0005 Å
• α: 90°
• β: 101.69 ± 0.003°
• γ: 90°
• Cell volume: 2742.8 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No