Information card for entry 7223739

Structure parameters

• Formula: C56 H48 Br8 Hg4 N12
• Calculated formula: C56 H48 Br8 Hg4 N12
• SMILES: Br[Hg]123([n]4ccccc4C(C)=[N]1N=C(C(=N[N]2=C(C)c1[n]3cccc1)c1ccccc1)c1ccccc1)[Br][Hg]1(Br)[Br][Hg](Br)([Br][Hg]234([n]5ccccc5C(C)=[N]2N=C(C(=N[N]3=C(C)c2[n]4cccc2)c2ccccc2)c2ccccc2)Br)[Br]1
• 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: 9.536 ± 0.0004 Å
• b: 10.9904 ± 0.0004 Å
• c: 15.8293 ± 0.0006 Å
• α: 86.58 ± 0.004°
• β: 73.062 ± 0.003°
• γ: 78.506 ± 0.006°
• Cell volume: 1555.19 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No