Information card for entry 4313783

Structure parameters

• Formula: C48 H40 N3 Ni P2 Se2
• Calculated formula: C48 H40 N3 Ni P2 Se2
• SMILES: c12ccccc1[Se][Ni]1([NH]2)Nc2ccccc2[Se]1.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Nickel Complexes of o-Amidochalcogenophenolate(2-)/o-Iminochalcogenobenzosemiquinonate(1-) π-Radical: Synthesis, Structures, Electron Spin Resonance, and X-ray Absorption Spectroscopic Evidence
• Authors of publication: Chung-Hung Hsieh; I-Jui Hsu; Chien-Ming Lee; Shyue-Chu Ke; Tze-Yuan Wang; Gene-Hsiang Lee; Yu Wang; Jin-Ming Chen; Jyh-Fu Lee; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3925 - 3933
• a: 18.1779 ± 0.0012 Å
• b: 11.3673 ± 0.0008 Å
• c: 20.4646 ± 0.0014 Å
• α: 90°
• β: 99.485 ± 0.002°
• γ: 90°
• Cell volume: 4170.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No