Information card for entry 1514804

Structure parameters

• Formula: C48 H60 Fe N3 P4 V
• Calculated formula: C48 H60 Fe N3 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](C)(C)C
• 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: 16.3841 ± 0.0005 Å
• b: 16.3841 ± 0.0005 Å
• c: 22.8729 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5317.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No