Information card for entry 7028002

Structure parameters

• Common name: cis-Dioxo-(S-benzyl-3-(2-mercapto-phenyl)-methylendithiocarbazate) (4-methyl-pyridine)molybdenum(VI)
• Formula: C22 H21 Mo N3 O2 S3
• Calculated formula: C22 H21 Mo N3 O2 S3
• SMILES: [Mo]12(Sc3ccccc3C(=[N]2N=C(S1)SCc1ccccc1)C)(=O)(=O)[n]1ccc(cc1)C
• 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: 10.779 ± 0.002 Å
• b: 12.678 ± 0.002 Å
• c: 17.567 ± 0.003 Å
• α: 90°
• β: 100.89 ± 0.02°
• γ: 90°
• Cell volume: 2357.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 0.887
• Goodness-of-fit parameter for significantly intense reflections: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No