Information card for entry 7009877

Structure parameters

• Formula: C56 H56 N2 O2 P4 Re
• Calculated formula: C56 H56 N2 O2 P4 Re
• SMILES: C(#N)[Re]12(C#N)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.OC.CO
• Title of publication: Proton addition and hydrogen-bond formation in reactions of the dicyano-complex [NBu4][trans-Re(CN)2(dppe)2] with protic reagents
• Authors of publication: Carvalho, M. Fernanda N. N.; Galvão, Adelino M.; Pombeiro, Armando J. L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3393
• a: 13.474 ± 0.003 Å
• b: 18.692 ± 0.002 Å
• c: 10.155 ± 0.003 Å
• α: 90°
• β: 107.78 ± 0.01°
• γ: 90°
• Cell volume: 2435.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1796
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.1172
• Goodness-of-fit parameter for all reflections: 1.173
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No