Information card for entry 7042181

Structure parameters

• Formula: C48 H32 Fe2 O8 P2
• Calculated formula: C48 H32 Fe2 O8 P2
• SMILES: [Fe]12([PH](c3ccc4c(c3c3c5ccccc5ccc3OC)cccc4)[Fe]1([PH]2c1ccc2ccccc2c1c1c2ccccc2ccc1OC)(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: 7.944 ± 0.008 Å
• b: 26.47 ± 0.02 Å
• c: 11.313 ± 0.011 Å
• α: 90°
• β: 93.73 ± 0.04°
• γ: 90°
• Cell volume: 2374 ± 4 ų
• Cell temperature: 150.01 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.1106
• Weighted residual factors for significantly intense reflections: 0.2733
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No