Information card for entry 1501624

Structure parameters

• Formula: C85 H116 N24 O12
• Calculated formula: C85 H116 N24 O12
• SMILES: C(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• Title of publication: Designing Permeable Molecular Crystals That React with External Agents To Give Crystalline Products
• Authors of publication: Philippe Brunet; Eric Demers; Thierry Maris; Gary D. Enright; James D. Wuest
• Journal of publication: Angewandte Chemie International Edition
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5303 - 5306
• a: 23.0674 ± 0.0006 Å
• b: 23.0674 ± 0.0006 Å
• c: 16.1892 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8614.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2306
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No