Information card for entry 7121016

Structure parameters

• Formula: C68 H46 N4 S2
• Calculated formula: C68 H46 N4 S2
• SMILES: s1c2C(=c3nc(cc3)C3c4cc(C(c5nc(=C(c6ccc(C)cc6)c1cc2)cc5)=c1nc(C(=c2sc(cc2)=C(c2nc=3cc2)c2ccc(cc2)C)c2ccc(C)cc2)cc1)c1cccccc41)c1ccc(cc1)C
• Title of publication: Aromaticity switching via azulene transformations in azulene-bridged A,D-dithiahexaphyrin.
• Authors of publication: Białek, Michał J; Latos-Grażyński, Lechosław
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 1837 - 1840
• a: 13.296 ± 0.003 Å
• b: 13.957 ± 0.003 Å
• c: 17.986 ± 0.004 Å
• α: 87.92 ± 0.05°
• β: 79.12 ± 0.04°
• γ: 75.01 ± 0.03°
• Cell volume: 3165.9 ± 1.4 ų
• Cell temperature: 168 ± 120 K
• Ambient diffraction temperature: 168 ± 120 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: 0.1213
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No