Information card for entry 7108006

Structure parameters

• Formula: C42 H50 K N4 O13 Re2
• Calculated formula: C38 H40 K N4 O12 Re2
• SMILES: [Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O][K]12345[O]6CC[O]2CC[O]3CC[O]4CC[O]5CC[O]1CC6)C#[O].[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Structural investigations into the deactivation pathway of the CO2 reduction electrocatalyst Re(bpy)(CO)3Cl
• Authors of publication: Eric Benson; Clifford Kubiak
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7374
• a: 8.9201 ± 0.0008 Å
• b: 12.4212 ± 0.0012 Å
• c: 38.087 ± 0.004 Å
• α: 90°
• β: 95.741 ± 0.001°
• γ: 90°
• Cell volume: 4198.8 ± 0.7 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: 0.0612
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No