Information card for entry 2242327

Structure parameters

• Chemical name: 2,3,8,9,14,15-Hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate
• Formula: C62 H40 Cl4 N6
• Calculated formula: C62 H40 Cl4 N6
• SMILES: n1c2c(nc3c1cc(c(c3)c1ccccc1)c1ccccc1)c1nc3cc(c(cc3nc1c1nc3cc(c(cc3nc21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Crystal structures of 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate
• Authors of publication: Fangmann, Pia; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 167 - 171
• a: 9.2629 ± 0.0004 Å
• b: 16.3829 ± 0.0006 Å
• c: 18.4366 ± 0.0006 Å
• α: 64.2659 ± 0.0013°
• β: 78.2616 ± 0.0015°
• γ: 88.353 ± 0.0017°
• Cell volume: 2461.97 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1068
• 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: Yes