Information card for entry 4315910

Structure parameters

• Formula: C42 H84 Br P6 S4 W3
• Calculated formula: C42 H84 Br P6 S4 W3
• SMILES: [C@H]1(C)[P]2([W]3456(S[W]7896([P]6([C@H](C)CC[C@H]6C)CC[P]67[C@H](C)CC[C@H]6C)[S]3[W]359([P]5([C@H](C)CC[C@H]5C)CC[P]53[C@H](C)CC[C@H]5C)(S4)S8)[P]3(CC2)[C@H](C)CC[C@H]3C)[C@H](C)CC1.[Br-]
• Title of publication: Chiral [Mo3S4H3(diphosphine)3]+ Hydrido Clusters and Study of the Effect of the Metal Atom on the Kinetics of the Acid-Assisted Substitution of the Coordinated Hydride: Mo vs W
• Authors of publication: Andrés G. Algarra; Manuel G. Basallote; M. Jesús Fernández-Trujillo; Marta Feliz; Eva Guillamón; Rosa Llusar; Ivan Sorribes; Cristian Vicent
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5935 - 5942
• a: 14.9636 ± 0.001 Å
• b: 14.9636 ± 0.001 Å
• c: 23.254 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4509.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No