Information card for entry 4321898

Structure parameters

• Chemical name: 4,5-DIAZAFLUORENE 9-ONE THIOSEMICARBAZONE
• Formula: C12 H9 N5 S
• Calculated formula: C12 H9 N5 S
• SMILES: S=C(N)NN=C1c2cccnc2c2ncccc12
• Title of publication: Design, Synthesis, and Crystal Structure of a cis-Configuration N2S2-Coordinated Palladium(II) Complex: Role of the Intra- and Intermolecular Aromatic-Ring Stacking Interaction
• Authors of publication: Ze-Hua Liu; Chun-Ying Duan; Jun Hu; Xiao-Zeng You
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1719 - 1724
• a: 8.473 ± 0.002 Å
• b: 15.427 ± 0.003 Å
• c: 17.387 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1443
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1782
• Weighted residual factors for significantly intense reflections: 0.0859
• Goodness-of-fit parameter for all reflections: 0.792
• Goodness-of-fit parameter for significantly intense reflections: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No