Information card for entry 4338018

Structure parameters

• Chemical name: unk
• Formula: C42 H54 Cu N2 O5
• Calculated formula: C42 H54 Cu N2 O5
• SMILES: O(c1ccccc1N1[Cu]2(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O2)c2ccccc2OC)Oc2c1cc(cc2C(C)(C)C)C(C)(C)C)C.O
• 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: 24.0243 ± 0.0016 Å
• b: 13.8359 ± 0.0007 Å
• c: 12.1933 ± 0.0006 Å
• α: 90°
• β: 97.346 ± 0.004°
• γ: 90°
• Cell volume: 4019.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No