Information card for entry 4501099

Structure parameters

• Formula: C26 H34 N4 O6 S2
• Calculated formula: C26 H34 N4 O6 S2
• SMILES: c1(N)nc2ccc(cc2s1)OC.C(=O)(O)CCCCCCCCC(=O)O.c1(N)nc2ccc(cc2s1)OC
• Title of publication: Solvent-Controlled Rare Case of a Triple Helical Molecular Braid Assembled from Proton-Transferred Sebacic Acid
• Authors of publication: Sun, Di; Li, Yun-Hua; Hao, Hong-Jun; Liu, Fu-Jing; Wen, Yi-Mei; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3323
• a: 7.283 ± 0.003 Å
• b: 10.528 ± 0.004 Å
• c: 10.592 ± 0.004 Å
• α: 108.699 ± 0.006°
• β: 103.443 ± 0.006°
• γ: 107.806 ± 0.005°
• Cell volume: 681.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No