Information card for entry 4035812

Structure parameters

• Formula: C40.8 H52.6 Br K N8 O1.5
• Calculated formula: C40.8125 H51.25 Br K N8 O1.49625
• Title of publication: Chiral Cryptates Derived from a Hexaazamacrocycle.
• Authors of publication: Gerus, Aleksandra; Ślepokura, Katarzyna; Panek, Jarosław; Turek, Aleksandra; Lisowski, Jerzy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6748 - 6753
• a: 21.201 ± 0.004 Å
• b: 26.732 ± 0.006 Å
• c: 26.969 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15285 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1395
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No