Information card for entry 4067815

Structure parameters

• Formula: C73 H67 F12 Mo2 N1.5 O0.25 P6
• Calculated formula: C73 H66.5 F12 Mo2 N1.5 O0.25 P6
• SMILES: [Mo]1234567([P](c8ccccc8)(c8ccccc8)CC[P]1(c1ccccc1)c1ccccc1)([cH]1[cH]7[cH]6[cH]5[cH]4[cH]3[cH]21)C#CC#C[Mo]1234567([P](c8ccccc8)(c8ccccc8)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6[cH]71.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.O
• Title of publication: Orbital Symmetry Control of Electronic Coupling in a Symmetrical, All-Carbon-Bridged “Mixed Valence” Compound: Synthesis, Spectroscopy, and Electronic Structure of [{Mo(dppe)(η-C7H7)}2(μ-C4)]n+(n= 0, 1, or 2)
• Authors of publication: Fitzgerald, Emma C.; Brown, Neil J.; Edge, Ruth; Helliwell, Madeleine; Roberts, Hannah N.; Tuna, Floriana; Beeby, Andrew; Collison, David; Low, Paul J.; Whiteley, Mark W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 157
• a: 58.826 ± 0.003 Å
• b: 11.7374 ± 0.0009 Å
• c: 19.7396 ± 0.0011 Å
• α: 90°
• β: 97.174 ± 0.005°
• γ: 90°
• Cell volume: 13522.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1306
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No