Information card for entry 4323378

Structure parameters

• Formula: C14 H17 Br2 Mo O2 P S2
• Calculated formula: C14 H17 Br2 Mo O2 P S2
• SMILES: [Mo]12(Br)(Br)([P]3(CC[S]1CC[S]2CC3)c1ccccc1)(C#[O])C#[O]
• Title of publication: Template Synthesis and Reactions of Tricarbonylmolybdenum Phosphadithiamacrocycle Complexes
• Authors of publication: Philip J. Blower; John C. Jeffery; John R. Miller; Spencer N. Salek; Dirk Schmaljohann; Raymond J. Smith; Michael J. Went
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 1578 - 1582
• a: 17.039 ± 0.003 Å
• b: 8.686 ± 0.002 Å
• c: 12.466 ± 0.003 Å
• α: 90°
• β: 100.52 ± 0.02°
• γ: 90°
• Cell volume: 1814 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections: 0.1504
• Weighted residual factors for significantly intense reflections: 0.1398
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No