Information card for entry 1565362

Structure parameters

• Formula: C33 H27 Cl N3 O7 Re
• Calculated formula: C33 H27 Cl N3 O7 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2c(c3cc(cc(c3)OC)OC)ccc3ccc4ccc(c5cc(cc(c5)OC)OC)[n]1c4c23.CC#N
• Title of publication: Isolating substituent effects in Re(I)-phenanthroline electrocatalysts for CO2 reduction
• Authors of publication: Roell, Sarah A.; Schrage, Briana R.; Ziegler, Christopher J.; White, Travis A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 503
• Pages of publication: 119397
• a: 8.047 ± 0.004 Å
• b: 19.209 ± 0.009 Å
• c: 20.079 ± 0.009 Å
• α: 90°
• β: 99.711 ± 0.009°
• γ: 90°
• Cell volume: 3059 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No