Information card for entry 4319449

Structure parameters

• Formula: C16 H12 N2 Ni S2
• Calculated formula: C16 H12 N2 Ni S2
• SMILES: [Ni]12([n]3c(c4[n]2cccc4)cccc3)Sc2c(S1)cccc2
• Title of publication: Photochemical and Chemical Oxidation of α-Dimine-Dithiolene Metal Complexes: Insight into the Role of the Metal Atom
• Authors of publication: T. Matthew Cocker; Robert E. Bachman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1550 - 1556
• a: 7.992 ± 0.0001 Å
• b: 11.4385 ± 0.0001 Å
• c: 16.1415 ± 0.0001 Å
• α: 90°
• β: 103.327 ± 0.001°
• γ: 90°
• Cell volume: 1435.86 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No