Information card for entry 1518407

Structure parameters

• Formula: C74 H86 N6 O3
• Calculated formula: C73 H82 N6 O2
• SMILES: O=C1N(C=C(C(=O)N1)C)c1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C(=c5nc2cc5)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)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: 9.827 ± 0.0006 Å
• b: 16.9659 ± 0.0008 Å
• c: 21.6298 ± 0.0013 Å
• α: 69.273 ± 0.005°
• β: 81.505 ± 0.005°
• γ: 87.976 ± 0.005°
• Cell volume: 3335.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No