Information card for entry 7023340

Structure parameters

• Formula: C42 H42 N8 O5 Re2 S2
• Calculated formula: C42 H42 N8 O5 Re2 S2
• SMILES: N(=C=S)[Re]123(Oc4c(C=[N]2CC([N]1=Cc1ccccc1O3)(C)C)cccc4)O[Re]123([N](=Cc4ccccc4O2)C(C[N]1=Cc1ccccc1O3)(C)C)N=C=S.N#CC.N#CC
• Title of publication: Novel rhenium(III, IV, and V) tetradentate N2O2 Schiff base mononuclear and dinuclear complexes.
• Authors of publication: Rotsch, David A.; Reinig, Kimberly M.; Weis, Eric M.; Taylor, Anna B.; Barnes, Charles L.; Jurisson, Silvia S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11614 - 11625
• a: 10.1169 ± 0.0013 Å
• b: 16.397 ± 0.002 Å
• c: 13.1679 ± 0.0017 Å
• α: 90°
• β: 95.155 ± 0.002°
• γ: 90°
• Cell volume: 2175.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No