Information card for entry 7223740

Structure parameters

• Formula: C26 H20 N6
• Calculated formula: C26 H20 N6
• SMILES: n1ccccc1/C=N/N=C(/c1ccccc1)C(=N/N=C/c1ncccc1)/c1ccccc1
• Title of publication: Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)
• Authors of publication: Mahmoudi, Ghodrat; Castiñeiras, Alfonso; Garczarek, Piotr; Bauzá, Antonio; Rheingold, Arnold L.; Kinzhybalo, Vasyl; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1009
• a: 10.3079 ± 0.0004 Å
• b: 18.8288 ± 0.0007 Å
• c: 11.5821 ± 0.0005 Å
• α: 90°
• β: 105.811 ± 0.002°
• γ: 90°
• Cell volume: 2162.87 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0902
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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