Information card for entry 4317788

Structure parameters

• Common name: compound5
• Formula: C38 H44 Mo2 N4 O8
• Calculated formula: C38 H44 Mo2 N4 O8
• SMILES: [Mo]1234[O]=C(CCC)O[Mo]1(N(C=[N]3c1ccccc1OC)c1ccccc1OC)(N(C=[N]2c1ccccc1OC)c1ccccc1OC)[O]=C(CCC)O4
• 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: 8.5463 ± 0.0007 Å
• b: 9.7847 ± 0.0008 Å
• c: 12.2662 ± 0.0009 Å
• α: 77.678 ± 0.006°
• β: 80.516 ± 0.005°
• γ: 67.038 ± 0.006°
• Cell volume: 918.91 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.0701
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No