Information card for entry 4021728

Structure parameters

• Formula: C26 H24 N6 O10
• Calculated formula: C26 H24 N6 O10
• SMILES: c12ccc(cc1CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4Cc1ccc(cc1C3)N(=O)=O)C(=O)OCC)N(=O)=O
• Title of publication: Substituent Effects Control the Self-Association of Molecular Clips in the Crystalline State
• Authors of publication: Zhi-Guo Wang; Bao-Han Zhou; Yun-Feng Chen; Guo-Dong Yin; Yi-Tao Li; An-Xin Wu; Lyle Isaacs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4502 - 4508
• a: 8.4288 ± 0.0016 Å
• b: 11.561 ± 0.002 Å
• c: 13.722 ± 0.003 Å
• α: 94.82 ± 0.003°
• β: 98.701 ± 0.003°
• γ: 90.263 ± 0.004°
• Cell volume: 1316.9 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No