Information card for entry 4074900

Structure parameters

• Formula: C31 H21 B F4 Mo N4 O2
• Calculated formula: C31 H21 B F4 Mo N4 O2
• SMILES: [Mo]12345([n]6ccccc6c6[n]1nc(c(n6)c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[c]24[c]51cccc2)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Ring Slippage vs Charge Transfer in the Reductive Chemistry of [IndMo(CO)2(α-diimine)]+Cations
• Authors of publication: Pereira, Cláudia C. L.; Costa, Paulo J.; Calhorda, Maria José; Freire, Cristina; Rodrigues, Sandra S.; Herdtweck, Eberhardt; Romão, Carlos C.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5223
• a: 8.6558 ± 0.0001 Å
• b: 16.415 ± 0.0003 Å
• c: 10.0677 ± 0.0002 Å
• α: 90°
• β: 97.3783 ± 0.0006°
• γ: 90°
• Cell volume: 1418.62 ± 0.04 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No