Information card for entry 4317787

Structure parameters

• Common name: compound4
• Formula: C34 H30 F6 Mo2 N4 O8
• Calculated formula: C34 H30 F6 Mo2 N4 O8
• SMILES: [Mo]1234[Mo](N(C=[N]2c2ccccc2OC)c2ccccc2OC)(N(C=[N]1c1ccccc1OC)c1ccccc1OC)([O]=C(C(F)(F)F)O4)OC(C(F)(F)F)=[O]3
• Title of publication: Metallonitrosyl Fragment as Electron Acceptor: Intramolecular Charge Transfer, Long Range Electronic Coupling, and Electrophilic Reactivity in the trans-[NCRu(py)4(CN)Ru(py)4NO]3+ Ion
• Authors of publication: Federico Roncaroli; Luis M. Baraldo; Leonardo D. Slep; José A. Olabe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1930 - 1939
• a: 9.069 ± 0.008 Å
• b: 9.712 ± 0.009 Å
• c: 12.165 ± 0.011 Å
• α: 72.345 ± 0.008°
• β: 76.084 ± 0.007°
• γ: 66.923 ± 0.007°
• Cell volume: 930.2 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.1181
• Goodness-of-fit parameter for all reflections: 1.162
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No