Information card for entry 7228172

Structure parameters

• Common name: beta Zn(B-Bn)2
• Formula: C34 H32 N2 O2 Zn
• Calculated formula: C34 H32 N2 O2 Zn
• SMILES: [Zn]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: 13.8756 ± 0.0012 Å
• b: 14.6124 ± 0.0013 Å
• c: 14.7723 ± 0.0013 Å
• α: 90°
• β: 112.421 ± 0.001°
• γ: 90°
• Cell volume: 2768.8 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No