Information card for entry 2022784

Structure parameters

• Chemical name: Tris(2,6-dimethylphenyl isocyanide)(η^4^-tetraphenylcyclopentadienone)iron
• Formula: C56 H47 Fe N3 O
• Calculated formula: C56 H47 Fe N3 O
• Title of publication: Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)(η4-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)(η4-tetraphenylcyclopentadienone)iron acetone hemisolvate
• Authors of publication: Bütikofer, André; Chen, Peter
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• a: 16.7473 ± 0.0003 Å
• b: 12.1998 ± 0.0002 Å
• c: 20.9668 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4283.8 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes