Information card for entry 4338050

Structure parameters

• Formula: C46.45 H34.9 Cl0.9 Fe N4
• Calculated formula: C46 H34 Fe N4
• SMILES: [Fe]123([n]4c5ccc4=C(c4[n]1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c5cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1
• Title of publication: Phenyl derivative of iron 5,10,15-tritolylcorrole.
• Authors of publication: Nardis, Sara; Cicero, Daniel O.; Licoccia, Silvia; Pomarico, Giuseppe; Berionni Berna, Beatrice; Sette, Marco; Ricciardi, Giampaolo; Rosa, Angela; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4215 - 4227
• a: 13.5056 ± 0.0004 Å
• b: 44.6178 ± 0.0014 Å
• c: 13.2577 ± 0.0004 Å
• α: 90°
• β: 116.803 ± 0.002°
• γ: 90°
• Cell volume: 7130.6 ± 0.4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No