Information card for entry 4023513

Structure parameters

• Formula: C42 H45 N6 O7.5
• Calculated formula: C42 H42 N6 O7.5
• SMILES: c12cc3cc(c1)C(=O)N(CC)c1cc4cc(c1)N(C(=O)c1cc(cc(c1)N(C(=O)c1cc(cc(c1)N(C4=O)CC)N(C2=O)CC)CC)N(C3=O)CC)CC.O.O
• Title of publication: Chiral Spherical Molecule Constructed from Aromatic Amides: Facile Synthesis and Highly Ordered Network Structure in the Crystal
• Authors of publication: Hyuma Masu; Kosuke Katagiri; Takako Kato; Hiroyuki Kagechika; Masahide Tominaga; Isao Azumaya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5143 - 5146
• a: 14.5968 ± 0.0013 Å
• b: 17.3664 ± 0.0016 Å
• c: 15.3345 ± 0.0014 Å
• α: 90°
• β: 91.59 ± 0.001°
• γ: 90°
• Cell volume: 3885.7 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No