Information card for entry 4317786

Structure parameters

• Common name: compound3
• Formula: C36 H40 Cl4 Mo2 N4 O8
• Calculated formula: C36 H40 Cl4 Mo2 N4 O8
• SMILES: [Mo]1234[Mo]([O]=C(O1)C)(OC(=[O]2)C)([N](=CN3c1ccccc1OC)c1ccccc1OC)N(C=[N]4c1ccccc1OC)c1ccccc1OC.C(Cl)Cl.C(Cl)Cl
• 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: 12.91 ± 0.002 Å
• b: 8.5064 ± 0.0015 Å
• c: 19.699 ± 0.004 Å
• α: 90°
• β: 105.383 ± 0.002°
• γ: 90°
• Cell volume: 2085.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.1225
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No