Information card for entry 4305316

Structure parameters

• Formula: C38 H54 Cr N2 O4
• Calculated formula: C38 H54 Cr N2 O4
• SMILES: [Cr]123([N](=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([O]=C(C=C(O2)C)C)[O]=C(C=C(O3)C)C
• Title of publication: (α-Diimine)chromium Complexes: Molecular and Electronic Structures; A Combined Experimental and Density Functional Theoretical Study
• Authors of publication: Meenakshi Ghosh; Stephen Sproules; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5963 - 5970
• a: 21.835 ± 0.002 Å
• b: 12.5567 ± 0.001 Å
• c: 27.35 ± 0.002 Å
• α: 90°
• β: 90.743 ± 0.007°
• γ: 90°
• Cell volume: 7498.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No