Information card for entry 7028004

Structure parameters

• Common name: (2-oxo)Bis(1-mercaptobenzaldehyde) -4-triphenylmethylthiosemicarbazone-S,S,N)-oxo-molybdenum(V)
• Formula: C57 H48 Cl6 Mo2 N6 O3 S4
• Calculated formula: C57 H48 Cl6 Mo2 N6 O3 S4
• SMILES: c12ccccc1C=[N]1N=C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)S[Mo]1(O[Mo]13([N](=Cc4c(cccc4)S3)N=C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)S1)=O)(=O)S2.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Molybdenum complexes with tridentate NS2 ligands. Synthesis, crystal structures and spectroscopic properties
• Authors of publication: Stelzig, Lutz; Kötte, Stephan; Krebs, Bernt
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 17
• Pages of publication: 2921
• a: 19.449 ± 0.004 Å
• b: 19.763 ± 0.004 Å
• c: 18.45 ± 0.004 Å
• α: 90°
• β: 121.59 ± 0.03°
• γ: 90°
• Cell volume: 6041 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections: 0.2131
• Weighted residual factors for significantly intense reflections: 0.1657
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No