Information card for entry 4120243

Structure parameters

• Formula: C45 H48 Cl3 Cr N3 P3
• Calculated formula: C45 H48 Cl3 Cr N3 P3
• SMILES: [Cr]12(Cl)(Cl)(Cl)[P]3(c4ccccc4)CN(Cc4ccccc4)C[P]1(c1ccccc1)CN(Cc1ccccc1)C[P]2(c1ccccc1)CN(Cc1ccccc1)C3
• Title of publication: Dinitrogen Reduction by a Chromium(0) Complex Supported by a 16-Membered Phosphorus Macrocycle
• Authors of publication: Michael T. Mock; Shentan Chen; Molly O'Hagan; Roger Rousseau; William G. Dougherty; W. Scott Kassel; R. Morris Bullock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11493 - 11496
• a: 15.5327 ± 0.0011 Å
• b: 15.5382 ± 0.0012 Å
• c: 17.1832 ± 0.0013 Å
• α: 90°
• β: 96.408 ± 0.002°
• γ: 90°
• Cell volume: 4121.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No