Information card for entry 4332735

Structure parameters

• Formula: C12 H12 Br N4 O3 Re S2
• Calculated formula: C12 H12 Br N4 O3 Re S2
• 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: 8.6926 ± 0.0003 Å
• b: 8.6926 ± 0.0003 Å
• c: 40.452 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2647.1 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No