Information card for entry 1514802

Structure parameters

• Formula: C45 H51 N3 P3 V
• Calculated formula: C45 H51 N3 P3 V
• SMILES: [V]123([P](N1C(C)C)(c1ccccc1)c1ccccc1)([P](N2C(C)C)(c1ccccc1)c1ccccc1)[P](N3C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Vanadium‒iron complexes featuring metal‒metal multiple bonds
• Authors of publication: Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 3557
• a: 10.0198 ± 0.0003 Å
• b: 11.1462 ± 0.0003 Å
• c: 19.6789 ± 0.0005 Å
• α: 85.018 ± 0.001°
• β: 79.607 ± 0.002°
• γ: 74.258 ± 0.001°
• Cell volume: 2078.99 ± 0.1 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 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: 0.0442
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No