Information card for entry 4308953

Structure parameters

• Formula: C66 H58 Br2 F6 N10 Na O18 P Re2
• Calculated formula: C66 H58 Br2 F6 N10 Na O18 P Re2
• SMILES: [Re]12([n]3c(C[N]2(Cc2[n]1c1c(cc2)cccc1)C[C@H]1O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@@H]1O)ccc1c3cccc1)(C#[O])(C#[O])C#[O].[Br-].[Re]12([n]3c(C[N]2(Cc2[n]1c1c(cc2)cccc1)C[C@H]1O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@@H]1O)ccc1c3cccc1)(C#[O])(C#[O])C#[O].[Br-].[Na+].[P](F)(F)(F)(F)(F)[F-].O.O.O.O
• Title of publication: Rhenium Tricarbonyl Core Complexes of Thymidine and Uridine Derivatives
• Authors of publication: Lihui Wei; John Babich; William C. Eckelman; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2198 - 2209
• a: 24.618 ± 0.003 Å
• b: 11.4787 ± 0.0011 Å
• c: 15.5902 ± 0.0015 Å
• α: 90°
• β: 112.422 ± 0.004°
• γ: 90°
• Cell volume: 4072.5 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 9
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No