Information card for entry 8107507

Structure parameters

• Formula: C22 H42 N6
• Calculated formula: C22 H42 N6
• Title of publication: Crystal structure of trans-N 1,N 8-bis(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H42N6
• Authors of publication: Rabi, Saswata; Dey, Lucky; 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: 599 - 601
• a: 8.3115 ± 0.0002 Å
• b: 8.8263 ± 0.0002 Å
• c: 9.7688 ± 0.0002 Å
• α: 111.49 ± 0.002°
• β: 115.056 ± 0.002°
• γ: 93.681 ± 0.002°
• Cell volume: 583.26 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No