Information card for entry 4504174

Structure parameters

• Formula: C33 H53 N11 O13
• Calculated formula: C33 H53 N11 O13
• SMILES: O=C1NCCN2CCNC(=O)c3nc(C(=O)NCCN(CCNC(=O)c4nc1ccc4)CCNC(=O)c1nc(C(=O)NCC2)ccc1)ccc3.O.O.O.O.O.O.O
• Title of publication: Crystallized Water: Internal and External Ice Fragments in Polycyclic Hosts
• Authors of publication: Kang, Sung Ok; Powell, Douglas; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 606
• a: 10.3691 ± 0.0005 Å
• b: 10.4155 ± 0.0005 Å
• c: 11.0993 ± 0.0005 Å
• α: 64.144 ± 0.001°
• β: 71.293 ± 0.001°
• γ: 63.249 ± 0.001°
• Cell volume: 951.65 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No