Information card for entry 7023338

Structure parameters

• Formula: C19 H18 N3 O3 Re S
• Calculated formula: C19 H18 N3 O3 Re S
• SMILES: [Re]123(Oc4ccccc4C=[N]2C(C[N]3=Cc2ccccc2O1)(C)C)(=O)N=C=S
• 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: 8.92 ± 0.004 Å
• b: 9.487 ± 0.004 Å
• c: 11.657 ± 0.005 Å
• α: 95.882 ± 0.005°
• β: 96.864 ± 0.004°
• γ: 103.701 ± 0.004°
• Cell volume: 942.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No