Information card for entry 4079214

Structure parameters

• Formula: C85 H80 Cl2 Mo2 P4 Si2
• Calculated formula: C85 H80 Cl2 Mo2 P4 Si2
• Title of publication: Synthesis, Redox Chemistry, and Electronic Structure of the Butadiynyl and Hexatriynyl Complexes [Mo{(C≡C)nC≡CR}(L2)(η-C7H7)]z+(n= 1, 2;z= 0, 1; R = SiMe3, H; L2= 2,2′-bipyridine, Ph2PCH2CH2PPh2)
• Authors of publication: Roberts, Hannah N.; Brown, Neil J.; Edge, Ruth; Fitzgerald, Emma C.; Ta, Yien T.; Collison, David; Low, Paul J.; Whiteley, Mark W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6322
• a: 12.271 ± 0.005 Å
• b: 18.489 ± 0.005 Å
• c: 16.679 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.584 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3720 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No