Information card for entry 1504697

Structure parameters

• Formula: C40 H80 N12 O30 P4
• Calculated formula: C40 H80 N12 O30 P4
• SMILES: P(=O)(O)(O)[O-].P(=O)(O)([O-])O.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].O=C1NCC[NH+](CCNC(=O)c2cc3c4C(=O)NCC[NH+](CCNC(=O)c5cc(c1cc5C(=O)NCC[NH+](CCNC3=O)C)C(=O)NCC[NH+](CCNC(=O)c2c4)C)C)C.O.O.O.O.O.O
• Title of publication: Cyclophane capsule motifs with side pockets.
• Authors of publication: Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2677 - 2680
• a: 8.964 ± 0.002 Å
• b: 12.075 ± 0.003 Å
• c: 13.217 ± 0.003 Å
• α: 82.783 ± 0.006°
• β: 82.931 ± 0.006°
• γ: 89.051 ± 0.006°
• Cell volume: 1408.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No