Information card for entry 7217397

Structure parameters

• Formula: C27 H45 N3 O6
• Calculated formula: C27 H45 N3 O6
• SMILES: O(C(=O)NCCCCCC)c1cc(OC(=O)NCCCCCC)cc(OC(=O)NCCCCCC)c1
• Title of publication: An unsaturated hydrogen bonded network generated from three-fold symmetric carbamates
• Authors of publication: Wang, Zijun; Lee, Joseph; Oian, Casey; Hou, Xiaodong; Wang, Zhihan; Ugrinov, Angel; Singh, Rajiv K.; Wysocki, Erin; Chu, Qianli R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7176
• a: 21.294 ± 0.0014 Å
• b: 13.8436 ± 0.001 Å
• c: 9.823 ± 0.0007 Å
• α: 90°
• β: 91.467 ± 0.004°
• γ: 90°
• Cell volume: 2894.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No