Information card for entry 7228176

Structure parameters

• Common name: Cu(B-Bn)2
• Formula: C34 H32 Cu N2 O2
• Calculated formula: C34 H32 Cu N2 O2
• SMILES: [Cu]12([N](=C(C=C(O1)c1ccccc1)C)Cc1ccccc1)[N](=C(C=C(O2)c1ccccc1)C)Cc1ccccc1
• Title of publication: Interrelationships between the tetrahedral and planar polymorphs of bis(3-ethylamino-1-phenyl-but-2-en-1-ono)nickel(ii) and structural comparisons with related CoII, NiII, CuII, and ZnII complexes
• Authors of publication: Powers, Xian B.; Ghiassi, Kamran B.; Greenfield, Joshua T.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.4162 ± 0.0007 Å
• b: 10.2399 ± 0.0008 Å
• c: 14.8195 ± 0.0011 Å
• α: 90°
• β: 106.669 ± 0.001°
• γ: 90°
• Cell volume: 1368.86 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No