Information card for entry 7009876

Structure parameters

• Formula: C54 H100 F6 N2 O4 P4 Re
• Calculated formula: C58 H50 F6 N2 O4 P4 Re
• SMILES: C(#N)[Re]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#N)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.FC(F)(C(=O)O)F.FC(F)(F)C(=O)O
• 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: 9.529 ± 0.001 Å
• b: 11.251 ± 0.004 Å
• c: 12.966 ± 0.001 Å
• α: 87.14 ± 0.02°
• β: 81.02 ± 0.01°
• γ: 74.65 ± 0.02°
• Cell volume: 1324 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.0918
• Goodness-of-fit parameter for all reflections: 1.138
• Goodness-of-fit parameter for significantly intense reflections: 0.971
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No