Information card for entry 7711345

Structure parameters

• Formula: C52 H72 B Fe N O2 P2
• Calculated formula: C52 H72 B Fe N O2 P2
• SMILES: [Fe]123(C(c4ccccc4)=C(B4[O]2C(C(O4)(C)C)(C)C)C#Cc2ccccc2)[P](C2CCCCC2)(C2CCCCC2)Cc2n3c(C[P]1(C1CCCCC1)C1CCCCC1)cc2
• 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: 10.5876 ± 0.0001 Å
• b: 10.6303 ± 0.0001 Å
• c: 10.8705 ± 0.0001 Å
• α: 106.54 ± 0.001°
• β: 91.651 ± 0.001°
• γ: 95.626 ± 0.001°
• Cell volume: 1165.13 ± 0.02 ų
• Cell temperature: 99.97 ± 0.15 K
• Ambient diffraction temperature: 99.97 ± 0.15 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No