Information card for entry 7042178

Structure parameters

• Formula: C18 H12 Fe2 O6 P2
• Calculated formula: C18 H12 Fe2 O6 P2
• SMILES: [Fe]12([PH](c3ccccc3)[Fe]1([PH]2c1ccccc1)(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: 10.2962 ± 0.0006 Å
• b: 14.368 ± 0.0007 Å
• c: 14.4014 ± 0.0007 Å
• α: 90°
• β: 109.111 ± 0.002°
• γ: 90°
• Cell volume: 2013.06 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 5
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No