Information card for entry 4341129

Structure parameters

• Common name: Cr(DOPO)2
• Chemical name: Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)chromium
• Formula: C56 H76 Cr N2 O6
• Calculated formula: C56 H76 Cr N2 O6
• SMILES: [Cr]1234(N5c6c(O2)c(cc(c6Oc2c5c(O1)c(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N1c2c(O3)c(cc(c2Oc2c1c(O4)c(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Metal and Ligand Effects on Bonding in Group 6 Complexes of Redox-Active Amidodiphenoxides
• Authors of publication: Ranis, Leila G.; Werellapatha, Kalpani; Pietrini, Nicholas J.; Bunker, Bruce A.; Brown, Seth N.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2014
• Pages of publication: 140923084651005
• a: 40.261 ± 0.004 Å
• b: 12.7201 ± 0.0011 Å
• c: 25.355 ± 0.003 Å
• α: 90°
• β: 124.543 ± 0.004°
• γ: 90°
• Cell volume: 10696 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No