Information card for entry 7223741

Structure parameters

• Formula: C28 H24 N6
• Calculated formula: C28 H24 N6
• SMILES: C(c1ccccc1)(/C(c1ccccc1)=N\N=C(/C)c1ccccn1)=N/N=C(C)/c1ccccn1
• 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: 9.6825 ± 0.0015 Å
• b: 11.376 ± 0.002 Å
• c: 12.377 ± 0.002 Å
• α: 74.062 ± 0.003°
• β: 76.504 ± 0.003°
• γ: 66.011 ± 0.003°
• Cell volume: 1186.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No