Information card for entry 4317789

Structure parameters

• Common name: compound6
• Formula: C23 H36 Cl2 Mo2 N2 O4 P2
• Calculated formula: C23 H36 Cl2 Mo2 N2 O4 P2
• SMILES: [Mo]12([Mo]([P](C)(C)C)(Cl)([O]=C(O1)C)[N](=CN2c1ccccc1OC)c1ccccc1OC)([P](C)(C)C)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: 9.8355 ± 0.0011 Å
• b: 10.9407 ± 0.001 Å
• c: 16.0685 ± 0.0015 Å
• α: 102.186 ± 0.007°
• β: 105.421 ± 0.006°
• γ: 103.016 ± 0.008°
• Cell volume: 1555 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.0862
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No