Information card for entry 7051354

Structure parameters

• Chemical name: bis(4,5-diazafluorene-9-one S-phenyl-dithiocarbazato)nickel
• Formula: C38 H26 N8 Ni S4
• Calculated formula: C38 H26 N8 Ni S4
• SMILES: [Ni]12(SC(SCc3ccccc3)=N[N]1=C1c3cccnc3c3ncccc13)SC(SCc1ccccc1)=N[N]2=C1c2cccnc2c2ncccc12
• Title of publication: Structural dependence of π‒π interactions in dithiocarbazato and thiosemicarbazato nickel complexes
• Authors of publication: Liu Ze-hua; Duan Chun-ying; Li Ji-hui; Liu Yong-jiang; Mei Yu-hua; You Xiao-zeng
• Journal of publication: New J. Chem.
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 1057 - 1062
• a: 10.594 ± 0.003 Å
• b: 8.5 ± 0.004 Å
• c: 38.598 ± 0.007 Å
• α: 90°
• β: 96.79 ± 0.02°
• γ: 90°
• Cell volume: 3451 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1588
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No