Information card for entry 4063764

Structure parameters

• Formula: C47 H57 Cl2 Cr Li N2 O2
• Calculated formula: C47 H55 Cl2 Cr Li N2 O2
• SMILES: c12c3cccc1C=[N](c1c(cccc1C(C)C)C(C)C)[Cr]12([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)[N](=C3)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
• Title of publication: Pincer Chromium(II) and Chromium(III) Complexes Supported by Bis(imino)aryl NCN ligands: Synthesis and Catalysis on Isoprene Polymerization
• Authors of publication: Liu, Zhizhou; Gao, Wei; Liu, Xiaoming; Luo, Xuyang; Cui, Dongmei; Mu, Ying
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 752
• a: 12.8943 ± 0.001 Å
• b: 11.0704 ± 0.0008 Å
• c: 32.599 ± 0.003 Å
• α: 90°
• β: 95.471 ± 0.002°
• γ: 90°
• Cell volume: 4632.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.1627
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No