Information card for entry 7709592

Structure parameters

• Formula: C41 H54 Fe N4 O
• Calculated formula: C41 H54 Fe N4 O
• SMILES: [Fe]123456(OC(C)(C)C)[n]7n(C(n8[n]1c(cc8C(C)C)C(C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)(c1ccccc1)c1ccccc1)c(cc7C(C)C)C(C)C
• Title of publication: Iron(II) Complexes Supported by Pyrazolyl-Substituted Cyclopentadienyl Ligands: Synthesis and Characterization
• Authors of publication: Rungthanaphatsophon, Pokpong; Rath, Nigam; Neely, Jamie
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 17.3309 ± 0.0005 Å
• b: 20.9805 ± 0.0006 Å
• c: 23.0522 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8382 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No