Information card for entry 1565361

Structure parameters

• Formula: C38 H32 Cl N2 O7 Re
• Calculated formula: C38 H32 Cl N2 O7 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2c(ccc3ccc4ccc(c5c(cccc5OC)OC)[n]1c4c23)c1c(cccc1OC)OC.Cc1ccccc1
• 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: 15.8268 ± 0.0006 Å
• b: 15.872 ± 0.0006 Å
• c: 15.2418 ± 0.0005 Å
• α: 90°
• β: 118.762 ± 0.002°
• γ: 90°
• Cell volume: 3356.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No