Information card for entry 8107560

Structure parameters

• Formula: C22 H46 N6 O2
• Calculated formula: C22 H46 N6 O2
• Title of publication: Crystal structure of rac-1,8-bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H46N6O2
• Authors of publication: Paul, Pradip; Yasmin, Sabina; Rabi, Saswata; Rahman, Ismail M. M.; Tiekink, Edward R. T.; Roy, Tapashi Ghosh
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 779 - 781
• a: 8.5777 ± 0.0003 Å
• b: 9.0205 ± 0.0004 Å
• c: 9.927 ± 0.0003 Å
• α: 67.899 ± 0.003°
• β: 71.106 ± 0.003°
• γ: 63.774 ± 0.004°
• Cell volume: 626.83 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No