Information card for entry 4021731

Structure parameters

• Formula: C28 H28 N6 O12
• Calculated formula: C28 H28 N6 O12
• SMILES: COc1ccc(c2c1CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1OC)N(=O)=O)C(=O)OCC)N(=O)=O.COc1ccc(c2c1CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1OC)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: 12.9697 ± 0.0015 Å
• b: 15.7345 ± 0.0018 Å
• c: 28.299 ± 0.003 Å
• α: 90°
• β: 101.549 ± 0.002°
• γ: 90°
• Cell volume: 5658.1 ± 1.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No