Information card for entry 8105922

Structure parameters

• Formula: C18 H19 B F2 Fe I4 N3
• Calculated formula: C18 H19 B F2 Fe I4 N3
• SMILES: [B]1(F)(F)[n]2c(=C(c3cc[nH+]cc3)c3c(cc(C)n13)C)c(cc2C)C.[Fe](I)(I)(I)[I-]
• Title of publication: Crystal structure of 4-(5,5-difluoro-1,3,7,9-tetramethyl-3H,5H-5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-10-yl)pyridin-1-ium tetraiodidoferrate(III), C18H19BF2FeI4N3
• Authors of publication: Gao, Yan; Xiao, Zhiyin; Zhang, Peipei; Xiang, Yali; Wang, Wei; Hu, Haimeng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1015 - 1016
• a: 8.2997 ± 0.0003 Å
• b: 11.818 ± 0.0009 Å
• c: 14.0849 ± 0.0007 Å
• α: 106.388 ± 0.005°
• β: 101.841 ± 0.004°
• γ: 95.2 ± 0.004°
• Cell volume: 1280.87 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No