Information card for entry 7705613

Structure parameters

• Formula: C57 H45 Fe3 N3
• Calculated formula: C57 H45 Fe3 N3
• SMILES: [Fe]12345678([cH]9[cH]2[cH]4[c]1([cH]39)/C=N/c1ccc(c2cc(cc(c3ccc(/N=C/[c]49[cH]%10[Fe]%11%12%13%14%15%164([cH]%10[cH]%11[cH]9%12)[cH]4[cH]%15[cH]%14[cH]%13[cH]%164)cc3)c2)c2ccc(/N=C/[c]34[cH]9[Fe]%10%11%12%13%14%153([cH]9[cH]%10[cH]4%12)[cH]3[cH]%11[cH]%14[cH]%13[cH]%153)cc2)cc1)[cH]1[cH]7[cH]5[cH]8[cH]61
• Title of publication: Synthesis and structural, electrochemical and photophysical studies of triferrocenyl-substituted 1,3,5-triphenylbenzene: a cyan-light emitting molecule showing aggregation-induced enhanced emission.
• Authors of publication: Kasprzak, Artur; Guńka, Piotr A; Kowalczyk, Agata; Nowicka, Anna M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 42
• Pages of publication: 14807 - 14814
• a: 27.514 ± 0.003 Å
• b: 6.047 ± 0.0006 Å
• c: 26.88 ± 0.004 Å
• α: 90°
• β: 101.63 ± 0.012°
• γ: 90°
• Cell volume: 4380.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1931
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No