Information card for entry 7241663

Structure parameters

• Formula: C21 H21 N3 O12
• Calculated formula: C21 H21 N3 O12
• SMILES: N1C(NC(NC1=C1C(=O)OC(OC1=O)(C)C)=C1C(=O)OC(OC1=O)(C)C)=C1C(=O)OC(OC1=O)(C)C
• Title of publication: Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation
• Authors of publication: Awatani, Ayano; Suzuki, Masaaki
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 64
• Pages of publication: 39033 - 39036
• a: 28.349 ± 0.011 Å
• b: 9.848 ± 0.003 Å
• c: 19.498 ± 0.007 Å
• α: 90°
• β: 124.168 ± 0.005°
• γ: 90°
• Cell volume: 4504 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No