Information card for entry 7223738

Structure parameters

• Formula: C29 H28 Cl2 Hg N6 O
• Calculated formula: C29 H28 Cl2 Hg N6 O
• SMILES: [Hg]123(Cl)(Cl)[N](=C(c4[n]2cccc4)C)N=C(C(=N[N]1=C(C)c1[n]3cccc1)c1ccccc1)c1ccccc1.OC
• 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: 8.764 ± 0.0004 Å
• b: 11.8787 ± 0.0004 Å
• c: 15.0315 ± 0.0006 Å
• α: 73.615 ± 0.003°
• β: 88.714 ± 0.005°
• γ: 88.11 ± 0.006°
• Cell volume: 1500.34 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No