Information card for entry 4338019

Structure parameters

• Formula: C52 H58 Cu N2 O2 Se2
• Calculated formula: C52 H58 Cu N2 O2 Se2
• SMILES: c12c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Cu]134(N2c2ccccc2[Se]3c2ccccc2)N(c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O1)c1ccccc1[Se]4c1ccccc1
• Title of publication: Effect of Ligand Substituent Coordination on the Geometry and the Electronic Structure of Cu(II)-Diradical Complexes.
• Authors of publication: Rakshit, Richa; Ghorai, Samir; Biswas, Soumava; Mukherjee, Chandan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3333
• a: 21.3102 ± 0.0004 Å
• b: 10.192 ± 0.0002 Å
• c: 21.5854 ± 0.0005 Å
• α: 90°
• β: 104.775 ± 0.002°
• γ: 90°
• Cell volume: 4533.19 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No