Information card for entry 4035814

Structure parameters

• Formula: C33 H61 Cl4 N7 O7
• Calculated formula: C33 H47 Cl4 N7 O7
• SMILES: n1c2cccc1C[NH+]1[C@@H]3CCCC[C@H]3[NH2+]Cc3nc(ccc3)C[NH+]([C@@H]3CCCC[C@H]3[NH2+]C2)Cc2nc(C1)ccc2.[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O
• 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: 12.559 ± 0.003 Å
• b: 12.559 ± 0.003 Å
• c: 56.211 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8866 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.2799
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No