Information card for entry 4038976

Structure parameters

• Formula: C50 H36 Cl2 Fe3 O8 P4
• Calculated formula: C50 H36 Cl2 Fe3 O8 P4
• SMILES: [Fe]123([Fe]45([Fe]([P]25c2ccccc2)([P]4(O3)c2ccccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](c2ccccc2)(c2ccccc2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)C#[O].ClCCl
• Title of publication: Proton reduction by phosphinidene-capped triiron clusters
• Authors of publication: Rahaman, Ahibur; Lisensky, George C.; Haukka, Matti; Tocher, Derek A.; Richmond, Michael G.; Colbran, Stephen B.; Nordlander, Ebbe
• Journal of publication: Journal of Organometallic Chemistry
• Year of publication: 2021
• Journal volume: 943
• Pages of publication: 121816
• a: 11.1306 ± 0.0002 Å
• b: 12.3357 ± 0.0002 Å
• c: 18.7045 ± 0.0003 Å
• α: 75.087 ± 0.001°
• β: 81.135 ± 0.001°
• γ: 74.475 ± 0.001°
• Cell volume: 2381.11 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No