Information card for entry 7112757

Structure parameters

• Formula: C27 H39 N3 O6
• Calculated formula: C27 H39 N3 O6
• SMILES: O(c1cc(OC(=O)NC2CCCCC2)cc(OC(=O)NC2CCCCC2)c1)C(=O)NC1CCCCC1
• Title of publication: A two-dimensional hydrogen bonded organic framework self-assembled from a three-fold symmetric carbamate
• Authors of publication: Xiaodong Hou; Zhihan Wang; Molly Overby; Angel Ugrinov; Casey Oian; Rajiv Singh; Qianli R. Chu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5209
• a: 9.8219 ± 0.0003 Å
• b: 12.3012 ± 0.0004 Å
• c: 12.6085 ± 0.0004 Å
• α: 109.671 ± 0.002°
• β: 102.008 ± 0.002°
• γ: 94.201 ± 0.002°
• Cell volume: 1386 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No