Information card for entry 7113594

Structure parameters

• Formula: C53 H60 N24 O8
• Calculated formula: C53 H60 N24 O8
• SMILES: c1(nc(Nc2ccc(C(c3ccc(cc3)Nc3nc(nc(n3)NCCOC(=O)C)N)(c3ccc(cc3)Nc3nc(nc(n3)NCCOC(=O)C)N)c3ccc(cc3)Nc3nc(nc(n3)NCCOC(=O)C)N)cc2)nc(n1)NCCOC(=O)C)N
• Title of publication: Excavations in molecular crystals
• Authors of publication: Le Fur, Erwan; Demers, Eric; Maris, Thierry; Wuest, James D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 2966 - 2967
• a: 25.6644 ± 0.0003 Å
• b: 25.6644 ± 0.0003 Å
• c: 12.2028 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8037.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1568
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7103904
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No