Information card for entry 7711342

Structure parameters

• Formula: C38 H55 Fe N O3 P2
• Calculated formula: C38 H55 Fe N O3 P2
• SMILES: [Fe]12([P](C3CCCCC3)(C3CCCCC3)Cc3n2c(cc3)C[P]1(C1CCCCC1)C1CCCCC1)(Oc1ccccc1)(C#[O])C#[O]
• Title of publication: Insertion chemistry of iron(ii) boryl complexes
• Authors of publication: Narro, Ana L.; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.6115 ± 0.0001 Å
• b: 14.9766 ± 0.0002 Å
• c: 17.445 ± 0.0001 Å
• α: 90°
• β: 98.519 ± 0.001°
• γ: 90°
• Cell volume: 3517 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No