Information card for entry 1514805

Structure parameters

• Formula: C60 H69 Fe N4 P4 V
• Calculated formula: C60 H69 Fe N4 P4 V
• SMILES: [Fe]123([V](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)[P](NC(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: 13.0944 ± 0.0003 Å
• b: 14.5742 ± 0.0004 Å
• c: 28.469 ± 0.0008 Å
• α: 90°
• β: 95.9356 ± 0.0014°
• γ: 90°
• Cell volume: 5403.9 ± 0.2 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9637
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No