Information card for entry 4308339

Structure parameters

• Formula: C22 H33 B Mo N7 O2 S2
• Calculated formula: C22 H33 B Mo N7 O2 S2
• SMILES: [Mo](SC(=S)N(CC)CC)([n]1n2c(cc1C)C)([n]1n3c(cc1C)C)([n]1n([BH]23)c(cc1C)C)(C#[O])C#[O]
• Title of publication: Formation of Mono(dithiolene)-Thiocarboxamido Complexes in Reactions of Thio(dithiocarbamato)-Mo/W Complexes and Dimethyl Acetylenedicarboxylate
• Authors of publication: Patrick J. Lim; Damian A. Slizys; Edward R. T. Tiekink; Charles G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 114 - 121
• a: 10.0501 ± 0.0002 Å
• b: 10.1181 ± 0.0002 Å
• c: 14.7404 ± 0.0003 Å
• α: 89.862 ± 0.001°
• β: 82.038 ± 0.001°
• γ: 62.051 ± 0.001°
• Cell volume: 1307.98 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections: 2.02
• Goodness-of-fit parameter for all reflections included in the refinement: 2.2
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No