Information card for entry 7230106

Structure parameters

• Common name: tetrakis(4-thyminylmethylphenyl)methane
• Chemical name: 1,1',1'',1'''-[4,4',4'',4'''-Methanetetrayltetrakis(benzene-4,1-diyl)tetrakis(methylene)]tetrakis[5-methylpyrimidine-2,4(1H,3H)-dione]
• Formula: C49 H44 N8 O8
• Calculated formula: C49 H44 N8 O8
• SMILES: O=C1N(Cc2ccc(C(c3ccc(cc3)CN3C(=O)NC(=O)C(=C3)C)(c3ccc(cc3)CN3C(=O)NC(=O)C(=C3)C)c3ccc(cc3)CN3C(=O)NC(=O)C(=C3)C)cc2)C=C(C(=O)N1)C
• Title of publication: 2-D and 3-D porous structures from tetrakis(4-thyminylmethylphenyl)methane
• Authors of publication: Qi, L.; Gundersen, L.-L.; Görbitz, C. H.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 1179
• a: 14.9614 ± 0.0017 Å
• b: 15.2536 ± 0.0016 Å
• c: 30.99 ± 0.004 Å
• α: 90°
• β: 96.288 ± 0.003°
• γ: 90°
• Cell volume: 7029.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No