Information card for entry 7121017

Structure parameters

• Formula: C82 H44 D16 N4 O Pd S2
• Calculated formula: C82 H44 D16 N4 O Pd S2
• SMILES: [Pd]123c4c5c6c7n2c(C(=c2[s]1c(cc2)=C(c1[n]3c(=C2c4c(=O)c3c5c(n4c6ccc4C(=c4sc(cc4)=C(c4[nH]c2cc4)c2ccc(cc2)C)c2ccc(cc2)C)ccc3)cc1)c1ccc(cc1)C)c1ccc(cc1)C)cc7.c1([2H])c([2H])c([2H])c(c([2H])c1[2H])C([2H])([2H])[2H].c1([2H])c([2H])c([2H])c(c([2H])c1[2H])C([2H])([2H])[2H]
• 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: 11.111 ± 0.002 Å
• b: 16.969 ± 0.003 Å
• c: 18.186 ± 0.003 Å
• α: 106.13 ± 0.03°
• β: 93.46 ± 0.02°
• γ: 90.79 ± 0.02°
• Cell volume: 3286.2 ± 1.1 ų
• Cell temperature: 79.9 ± 0.6 K
• Ambient diffraction temperature: 79.9 ± 0.6 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: 0.2224
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No