Information card for entry 4071749

Structure parameters

• Formula: C32 H34 Cl3 Cr N2 P2
• Calculated formula: C32 H34 Cl3 Cr N2 P2
• SMILES: [Cr]1(Cl)(Cl)(Cl)([P](N([P]1(c1ccccc1)c1ccccc1)C1CCCCC1)(c1ccccc1)c1ccccc1)[N]#CC
• Title of publication: Unusual Ligand Transformation Mediated by Chromium(III): Hydrolytic Disintegration of a [PNP] Hybrid Ligand with CH3CN Insertion
• Authors of publication: Teo, Shihui; Weng, Zhiqiang; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4188
• a: 10.8132 ± 0.0009 Å
• b: 17.3988 ± 0.0013 Å
• c: 34.178 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6430.1 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No