Information card for entry 4327910

Structure parameters

• Formula: C164 H220 Cr2 N4 O
• Calculated formula: C164 H220 Cr2 N4 O
• SMILES: CC1=CC(C)=[N](c2cc(cc(c2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)[Cr]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(N1c1cc(cc(c1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)O[Cr]12345([cH]6[cH]1[cH]2[cH]3[cH]46)[N](=C(C)C=C(C)N5c1cc(cc(c1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1cc(cc(c1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Reactivity of Cr(III) μ-Oxo Compounds: Catalyst Regeneration and Atom Transfer Processes
• Authors of publication: K. Cory MacLeod; Brian O. Patrick; Kevin M. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 688 - 700
• a: 31.054 ± 0.003 Å
• b: 18.839 ± 0.002 Å
• c: 31.163 ± 0.003 Å
• α: 90°
• β: 111.582 ± 0.002°
• γ: 90°
• Cell volume: 16953 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1453
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No