Information card for entry 7120794

Structure parameters

• Formula: C66 H77 N4 O12
• Calculated formula: C66 H72 N4 O12
• SMILES: c12OCCOCCOC/C=C/COCCOCCOc3ccc(cc3)c3[nH]c(cc3)C=c3ccc(c(cc2)cc1)n3
• Title of publication: Synthesis of a Bodipy [2]Catenane using the Chemistry of Bis(dipyrrinato)metal Complexes
• Authors of publication: Nişanci, Bilal; Sahinoglu, Sinem; Tuner, Esra; Arık, Mustafa; Kani, İbrahim; DASTAN, ARIF; Bozdemir, Özgür Altan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.2021 ± 0.0013 Å
• b: 13.5171 ± 0.0016 Å
• c: 22.158 ± 0.002 Å
• α: 97.286 ± 0.007°
• β: 92.829 ± 0.007°
• γ: 104.793 ± 0.007°
• Cell volume: 2919.9 ± 0.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2471
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No