Information card for entry 1554192

Structure parameters

• Formula: C46 H27 B N8 O
• Calculated formula: C46 H27 B N8 O
• SMILES: O(CCC#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: Fluorescence switching with subphthalocyanine-dihydroazulene dyads
• Authors of publication: Gotfredsen, Henrik; Kilde, Martin Drøhse; Santella, Marco; Kadziola, Anders; Nielsen, Mogens Brøndsted
• Journal of publication: Molecular Systems Design & Engineering
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 199
• a: 10.374 ± 0.014 Å
• b: 12.619 ± 0.014 Å
• c: 15.496 ± 0.017 Å
• α: 71.92 ± 0.06°
• β: 80.91 ± 0.05°
• γ: 71.19 ± 0.04°
• Cell volume: 1822 ± 4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No