Information card for entry 7051353

Structure parameters

• Chemical name: bis(fluorene-9-one S-phenyl-dithiocarbazato)nickel
• Formula: C42 H30 N4 Ni S4
• Calculated formula: C42 H28 N4 Ni S4
• SMILES: [Ni]12(SC(SCc3ccccc3)=N[N]1=C1c3ccccc3c3c1cccc3)SC(SCc1ccccc1)=N[N]2=C1c2ccccc2c2c1cccc2
• 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: 8.9236 ± 0.0011 Å
• b: 21.696 ± 0.003 Å
• c: 18.933 ± 0.002 Å
• α: 90°
• β: 100.772 ± 0.012°
• γ: 90°
• Cell volume: 3601 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1571
• Weighted residual factors for significantly intense reflections: 0.1103
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No