Information card for entry 7105176

Structure parameters

• Formula: C55 H55 N2 Na O2 P2 Ru
• Calculated formula: C55 H55 N2 Na O2 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(n3cccc4cc5ccc[n]2c5c34)[H][Na]([H]1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Reversible H(2) splitting between Ru(II) and a remote carbanion in a zwitterionic compound.
• Authors of publication: Stepowska, Elzbieta; Jiang, Huiling; Song, Datong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 556 - 558
• a: 20.9478 ± 0.0004 Å
• b: 21.7547 ± 0.0003 Å
• c: 23.2295 ± 0.0005 Å
• α: 90°
• β: 115.89 ± 0.0008°
• γ: 90°
• Cell volume: 9523.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No