Information card for entry 2219570

Structure parameters

• Chemical name: 7,7'-(3,3'-Dibenzyl-3<i>H</i>,3'<i>H</i>-4,4'-bi-1,2,3-triazole-5,5'- diyl)bis(4-methyl-2<i>H</i>-chromen-2-one)
• Formula: C38 H28 N6 O4
• Calculated formula: C38 H28 N6 O4
• SMILES: o1c(=O)cc(c2ccc(cc12)c1nnn(c1c1n(nnc1c1ccc2c(cc(=O)oc2c1)C)Cc1ccccc1)Cc1ccccc1)C
• Title of publication: 7,7'-(3,3'-Dibenzyl-3<i>H</i>,3'<i>H</i>-4,4'-bi-1,2,3-triazole-5,5'-diyl)bis(4-methyl-2<i>H</i>-chromen-2-one)
• Authors of publication: Key, Jessie A.; Cairo, Christopher W.; Ferguson, Michael J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1910
• a: 12.4328 ± 0.0017 Å
• b: 17.565 ± 0.002 Å
• c: 14.456 ± 0.002 Å
• α: 90°
• β: 94.573 ± 0.003°
• γ: 90°
• Cell volume: 3146.9 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1092
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes