Information card for entry 7127005

Structure parameters

• Formula: C56 H60 D12 N8 O15
• Calculated formula: C56 H60 D12 N8 O15
• SMILES: O=C(NCC(CNC(=O)CN(C1CC1)C(=O)/C=C/c1occc1)(CNC(=O)CN(C(=O)/C=C/c1occc1)C1CC1)CNC(=O)CN(C(=O)/C=C/c1occc1)C1CC1)CN(C(=O)/C=C/c1occc1)C1CC1.O(C([2H])([2H])[2H])[2H].O(C([2H])([2H])[2H])[2H].O(C([2H])([2H])[2H])[2H]
• Title of publication: Fourfold symmetric MCR's <i>via</i> the tetraisocyanide 1,3-diisocyano-2,2-bis(isocyanomethyl)propane.
• Authors of publication: Butera, Roberto; Shrinidhi, Annadka; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 73
• Pages of publication: 10662 - 10665
• a: 10.2036 ± 0.0001 Å
• b: 14.4428 ± 0.0001 Å
• c: 19.7614 ± 0.0001 Å
• α: 79.654 ± 0.001°
• β: 84.51 ± 0.001°
• γ: 75.81 ± 0.001°
• Cell volume: 2773.37 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No