Information card for entry 1569741

Structure parameters

• Formula: C28 H22 Fe N8
• Calculated formula: C28 H22 Fe N8
• SMILES: CN1C=CN2C1=[Fe]134(c5c2cccc5N2C=CN(C)C=12)=C1N(C)C=CN1c1c4c(ccc1)N1C=CN(C)C=31
• Title of publication: Ferrous and ferric complexes with cyclometalating N-heterocyclic carbene ligands: a case of dual emission revisited.
• Authors of publication: Johnson, Catherine Ellen; Schwarz, Jesper; Deegbey, Mawuli; Prakash, Om; Sharma, Kumkum; Huang, Ping; Ericsson, Tore; Häggström, Lennart; Bendix, Jesper; Gupta, Arvind Kumar; Jakubikova, Elena; Wärnmark, Kenneth; Lomoth, Reiner
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 10129 - 10139
• a: 8.3614 ± 0.0001 Å
• b: 8.3614 ± 0.0001 Å
• c: 18.0048 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1258.77 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No