Information card for entry 4333374

Structure parameters

• Formula: C27 H39 B K Mo N7 O2 S2
• Calculated formula: C27 H39 B K Mo N7 O2 S2
• SMILES: [Mo]123([C]([S-])#[C]1[S-])(C#[O])(C#[N]C(C)(C)C)[n]1n([BH](n4[n]2c(C)cc4C)n2[n]3c(C)cc2C)c(cc1C)C.[K+].C1COCC1
• Title of publication: On the Prospects of Polynuclear Complexes with Acetylenedithiolate Bridging Units
• Authors of publication: Seidel, Wolfram W.; Meel, Matthias J.; Radius, Udo; Schaffrath, Markus; Pape, Tania
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9616 - 9629
• a: 28.938 ± 0.0005 Å
• b: 28.938 ± 0.0005 Å
• c: 8.2392 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6899.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No