Information card for entry 4322032

Structure parameters

• Formula: C17 H10 F6 N2 Ni O S2
• Calculated formula: C17 H10 F6 N2 Ni O S2
• SMILES: [Ni]12([NH]=c3c(ccc(c3)C(=O)c3ccccc3)=[NH]2)SC(=C(S1)C(F)(F)F)C(F)(F)F
• 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: 8.197 ± 0.002 Å
• b: 9.462 ± 0.003 Å
• c: 12.866 ± 0.004 Å
• α: 77.24 ± 0.02°
• β: 76.99 ± 0.02°
• γ: 74.16 ± 0.02°
• Cell volume: 921.7 ± 0.5 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: 0.0491
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.0986
• Goodness-of-fit parameter for all reflections: 0.995
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No