Information card for entry 4333181

Structure parameters

• Formula: C52 H78 Cl2 N3 Nb O3.5 P2
• Calculated formula: C52 H78 Cl2 N3 Nb O3.5 P2
• SMILES: [Nb]12([P](c3cc(C)ccc3N1c1ccc(C)cc1[P](N2c1ccccc1)(C(C)C)C(C)C)(C(C)C)C(C)C)(=Nc1ccccc1)(Cl)Cl.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Activation of Atmospheric Nitrogen and Azobenzene NN Bond Cleavage by a Transient Nb(III) Complex
• Authors of publication: Kilgore, Uriah J.; Yang, Xiaofan; Tomaszewski, John; Huffman, John C.; Mindiola, Daniel J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10712 - 10721
• a: 18.463 ± 0.011 Å
• b: 12.192 ± 0.008 Å
• c: 24.389 ± 0.011 Å
• α: 90°
• β: 99.902 ± 0.019°
• γ: 90°
• Cell volume: 5408 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2345
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.49595 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No