Information card for entry 7223737

Structure parameters

• Formula: C26 H20 Hg I2 N6
• Calculated formula: C26 H20 Hg I2 N6
• SMILES: [Hg]1(I)([n]2ccccc2C=[N]1/N=C(c1ccccc1)\C(c1ccccc1)=N/N=C/c1ccccn1)I
• 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: 9.7571 ± 0.0006 Å
• b: 11.5338 ± 0.0008 Å
• c: 14.2949 ± 0.0012 Å
• α: 68.98 ± 0.004°
• β: 83.774 ± 0.004°
• γ: 68.968 ± 0.003°
• Cell volume: 1401.23 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.2643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No