Information card for entry 2022785

Structure parameters

• Chemical name: Tris(naphthalen-2-yl isocyanide)(η^4^-tetraphenylcyclopentadienone)iron acetone hemisolvate
• Formula: C127 H88 Fe2 N6 O3
• Calculated formula: C127 H88 Fe2 N6 O3
• 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: 15.2471 ± 0.0001 Å
• b: 19.8604 ± 0.0001 Å
• c: 15.5785 ± 0.0001 Å
• α: 90°
• β: 99.378 ± 0.001°
• γ: 90°
• Cell volume: 4654.33 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes