Information card for entry 7042179

Structure parameters

• Formula: C31 H15 Fe3 O11 P
• Calculated formula: C31 H15 Fe3 O11 P
• SMILES: [Fe]12([Fe]34([Fe]1([P]23c1ccc2ccccc2c1c1c2ccccc2ccc1OC)(C4=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Bridgehead isomer effects in bis(phosphido)-bridged diiron hexacarbonyl proton reduction electrocatalysts.
• Authors of publication: Rahaman, Ahibur; Gimbert-Suriñach, Carolina; Ficks, Arne; Ball, Graham E.; Bhadbhade, Mohan; Haukka, Matti; Higham, Lee; Nordlander, Ebbe; Colbran, Stephen B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3207 - 3222
• a: 8.45114 ± 0.00016 Å
• b: 16.8793 ± 0.0003 Å
• c: 21.7282 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3099.51 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No