Information card for entry 4131271

Structure parameters

• Formula: C40 H0 Cl0.12 N6 O2
• Calculated formula: C33 H43 N7 O4
• SMILES: O=C(Nc1nc(NC(=O)CCC(c2[nH]ccc2)(c2[nH]ccc2)C)ccc1)CCC(c1[nH]ccc1)(c1[nH]ccc1)C.OC.OC
• Title of publication: A Bis-calix[4]pyrrole Enzyme Mimic That Constrains Two Oxoanions in Close Proximity.
• Authors of publication: He, Qing; Kelliher, Michael; Bähring, Steffen; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 21
• Pages of publication: 7140 - 7143
• a: 38.954 ± 0.005 Å
• b: 6.9664 ± 0.0009 Å
• c: 24.402 ± 0.003 Å
• α: 90°
• β: 97.187 ± 0.003°
• γ: 90°
• Cell volume: 6569.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.1803
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.2852
• Weighted residual factors for all reflections included in the refinement: 0.3306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No