Information card for entry 4332736

Structure parameters

• Formula: C14 H15 F6 N5 O3 P Re S2
• Calculated formula: C14 H15 F6 N5 O3 P Re S2
• SMILES: [Re]1([n]2c(SCSc3[n]1ccn3C)n(cc2)C)([N]#CC)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ligand-Promoted Solvent-Dependent Ionization and Conformational Equilibria of Re(CO)3Br[CH2(S-tim)2] (tim = 1-methylthioimidazolyl). Crystal Structures of Re(CO)3Br[CH2(S-tim)2] and {Re(CO)3(CH3CN)[CH2(S-tim)2]}(PF6)
• Authors of publication: Silva, Rosalice M.; Liddle, Brendan J.; Lindeman, Sergey J.; Smith, Mark D.; Gardinier, James R.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6794 - 6802
• a: 13.635 ± 0.002 Å
• b: 13.746 ± 0.002 Å
• c: 23.788 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4458.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No