Information card for entry 7019296

Structure parameters

• Formula: C40 H52 Cr N2 O
• Calculated formula: C40 H52 Cr N2 O
• SMILES: CC(C)c1cccc(C(C)C)c1[N]1=CC=[N](c2c(C(C)C)cccc2C(C)C)[Cr]23451([cH]1[cH]2[cH]3[cH]4[cH]51)OC(C)(C)c1ccccc1
• Title of publication: Cyclopentadienyl chromium diimine and pyridine-imine complexes: ligand-based radicals and metal-based redox chemistry.
• Authors of publication: Zhou, Wen; Chiang, Linus; Patrick, Brian O.; Storr, Tim; Smith, Kevin M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7920 - 7930
• a: 12.1823 ± 0.0007 Å
• b: 12.3521 ± 0.0007 Å
• c: 13.2389 ± 0.0008 Å
• α: 111.688 ± 0.003°
• β: 106.727 ± 0.003°
• γ: 91.867 ± 0.003°
• Cell volume: 1751.06 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No