Information card for entry 1569742

Structure parameters

• Chemical name: FeIIICAB-2CM-150K
• Formula: C28 H26 F6 Fe N8 P
• Calculated formula: C28 H26 F6 Fe N8 P
• 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: 23.182 ± 0.0006 Å
• b: 19.7134 ± 0.0003 Å
• c: 20.7973 ± 0.0004 Å
• α: 90°
• β: 102.186 ± 0.002°
• γ: 90°
• Cell volume: 9290.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.1172
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No