Information card for entry 1513866

Structure parameters

• Formula: C45 H51 Cr Fe I N3 P3
• Calculated formula: C45 H51 Cr Fe I N3 P3
• SMILES: I[Fe]123[Cr](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1
• Title of publication: A series of C3-symmetric heterobimetallic Cr‒M (M = Fe, Co and Cu) complexes
• Authors of publication: Kuppuswamy, Subramaniam; Bezpalko, Mark W.; Powers, Tamara M.; Wilding, Matthew J. T.; Brozek, Carl K.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1617
• a: 20.6666 ± 0.0003 Å
• b: 20.6666 ± 0.0003 Å
• c: 20.6666 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8826.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No