Information card for entry 4108861

Structure parameters

• Formula: C47 H70 Cr N2 O
• Calculated formula: C47 H70 Cr N2 O
• SMILES: [Cr]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C
• Title of publication: Understanding and Predicting Distorted T- versus Y-Geometries for Neutral Chromous Complexes Supported by a Sterically Encumbering β-Diketiminate Ligand
• Authors of publication: Hongjun Fan; Debashis Adhikari; Anas A. Saleh; Rodney L. Clark; Francisco J. Zuno-Cruz; Gloria Sanchez Cabrera; John C. Huffman; Maren Pink; Daniel J. Mindiola; Mu-Hyun Baik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17351 - 17361
• a: 10.0616 ± 0.0011 Å
• b: 10.1069 ± 0.0011 Å
• c: 21.264 ± 0.002 Å
• α: 91.477 ± 0.003°
• β: 93.136 ± 0.003°
• γ: 94.606 ± 0.003°
• Cell volume: 2151.2 ± 0.4 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No