Information card for entry 1518408

Structure parameters

• Formula: C86 H92 Cl18 N6 O3
• Calculated formula: C83 H89 Cl9 N6 O3
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1N(C=C(C)C(=O)N1C(=O)c1ccccc1)c1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc2cc6)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc5)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc3)cc1
• Title of publication: Thymine functionalised porphyrins, synthesis and heteromolecular surface-based self-assembly
• Authors of publication: Slater, Anna G.; Hu, Ya; Yang, Lixu; Argent, Stephen P.; Lewis, William; Blunt, Matthew O.; Champness, Neil R.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1562
• a: 15.4721 ± 0.0005 Å
• b: 16.3717 ± 0.0005 Å
• c: 19.0278 ± 0.0006 Å
• α: 92.068 ± 0.002°
• β: 110.731 ± 0.003°
• γ: 99.28 ± 0.003°
• Cell volume: 4426 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1406
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3579
• Weighted residual factors for all reflections included in the refinement: 0.3846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.579
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No