Information card for entry 4322028

Structure parameters

• Formula: C24 H28 N4 Ni O2 S2
• Calculated formula: C24 H28 N4 Ni O2 S2
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)[N](=C(C(=[N]2c1ccc(cc1)C)CC)CC)c1ccc(cc1)C.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: 12.734 ± 0.003 Å
• b: 13.221 ± 0.003 Å
• c: 16.33 ± 0.003 Å
• α: 90°
• β: 90.18 ± 0.03°
• γ: 90°
• Cell volume: 2749.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.241
• Weighted residual factors for significantly intense reflections: 0.2114
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.7093 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No