Information card for entry 4322029

Structure parameters

• Formula: C24 H30 F6 N2 Ni O3 S2
• Calculated formula: C24 H30 F6 N2 Ni O3 S2
• SMILES: [Ni]12([N](=C(C(=[N]2c2ccc(cc2)C)CC)CC)c2ccc(cc2)C)SC(=C(S1)C(F)(F)F)C(F)(F)F.O.O.O
• Title of publication: Structural Effects on Molecular Dipoles and Solvatochromism of Nickel(diimine)(dithiolate) Complexes
• Authors of publication: Chin-Ti Chen; Sish-Yuan Liao; Kuan-Jiuh Lin; Chiung-Hsueh Chen; Tzu-Yao Jeremy Lin
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2734 - 2741
• a: 10.224 ± 0.002 Å
• b: 12.529 ± 0.003 Å
• c: 13.017 ± 0.003 Å
• α: 102.49 ± 0.03°
• β: 109.39 ± 0.03°
• γ: 94.08 ± 0.03°
• Cell volume: 1517 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections: 0.3064
• Weighted residual factors for significantly intense reflections: 0.2614
• Goodness-of-fit parameter for all reflections: 0.932
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No