Information card for entry 7711343

Structure parameters

• Formula: C46 H63 Fe N3 O P2
• Calculated formula: C46 H63 Fe N3 O P2
• SMILES: [Fe]123([P](C4CCCCC4)(C4CCCCC4)Cc4n3c(C[P]1(C1CCCCC1)C1CCCCC1)cc4)(Oc1ccccc1)[n]1c(c3[n]2cccc3)cccc1
• 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: 10.5389 ± 0.0002 Å
• b: 13.3995 ± 0.0002 Å
• c: 16.3112 ± 0.0003 Å
• α: 96.941 ± 0.001°
• β: 105.427 ± 0.001°
• γ: 108.427 ± 0.001°
• Cell volume: 2053 ± 0.07 ų
• Cell temperature: 99.97 ± 0.18 K
• Ambient diffraction temperature: 99.97 ± 0.18 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: 0.0467
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No