Information card for entry 7713953

Structure parameters

• Formula: C38 H32 N10 O4
• Calculated formula: C38 H32 N10 O4
• SMILES: O(C(=O)[C@@H](n1nnc(c1)c1cc(c(c2nnn(c2)[C@H](C(=O)OC)C)cc1c1cnc(cc1)c1ncccc1)c1cnc(cc1)c1ncccc1)C)C
• Title of publication: Remote stereocentres do not disrupt the stereochemical coupling in homochiral [M2L3] helicates and [M4L6] tetrahedra
• Authors of publication: Siddique, Rashid G.; Whittaker, Jacob J.; AL-Fayaad, Hydar; McMurtrie, John C.; Clegg, Jack Kay
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 5.471 ± 0.0011 Å
• b: 12.167 ± 0.002 Å
• c: 50.751 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3378.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.336
• Weighted residual factors for all reflections included in the refinement: 0.3588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No