Information card for entry 2011575

Structure parameters

• Formula: C42 H30 N4 Ni S4
• Calculated formula: C42 H30 N4 Ni S4
• SMILES: [Ni]12(SC(SCc3ccccc3)=N[N]1=C1c3ccccc3c3ccccc13)SC(SCc1ccccc1)=N[N]2=C1c2c(c3c1cccc3)cccc2
• Title of publication: Intra- and intermolecular C—H...π interactions in bis[benzyl 3-(fluoren-9-ylidene)dithiocarbazato-N^3^,S]nickel(II)
• Authors of publication: Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Wu, Ji; Tian, Yu-Peng; Xie, Fu-Xin; Shao, Ze-Huai; Li, Sheng-Li
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1321 - 1322
• a: 8.9463 ± 0.0001 Å
• b: 21.7605 ± 0.0001 Å
• c: 19.0038 ± 0.0002 Å
• α: 90°
• β: 100.69 ± 0.001°
• γ: 90°
• Cell volume: 3635.38 ± 0.06 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: 0.082
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No