Information card for entry 7010722

Structure parameters

• Formula: C17 H17 B Mo N6 O S2
• Calculated formula: C17 H17 B Mo N6 O S2
• SMILES: [Mo]123(=O)([n]4n(ccc4)[BH](n4ccc[n]14)n1ccc[n]21)[S]=C(S3)c1ccc(cc1)C
• Title of publication: Synthesis of a rare tridentate dithiocarboxylato complex of molybdenum(IV)
• Authors of publication: Hughes, Andrew K.; Malget, John M.; Goeta, Andres E.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1927
• a: 25.788 ± 0.005 Å
• b: 8.499 ± 0.002 Å
• c: 18.441 ± 0.004 Å
• α: 90°
• β: 100.269 ± 0.004°
• γ: 90°
• Cell volume: 3977 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No