Information card for entry 7128084

Structure parameters

• Formula: C38 H32 Fe O8 P2
• Calculated formula: C38 H32 Fe O8 P2
• SMILES: [FeH2]([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)(C#[O])C#[O]
• Title of publication: Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms.
• Authors of publication: Woińska, Magdalena; Chodkiewicz, Michał L; Woźniak, Krzysztof
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 30
• Pages of publication: 3652 - 3655
• a: 9.6397 ± 0.0012 Å
• b: 10.441 ± 0.0013 Å
• c: 18.381 ± 0.002 Å
• α: 102.148 ± 0.015°
• β: 94.667 ± 0.015°
• γ: 107.402 ± 0.014°
• Cell volume: 1705 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2567
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No