Information card for entry 7112758

Structure parameters

• Formula: C33 H51 N3 O6
• Calculated formula: C33 H51 N3 O6
• SMILES: O=C(Oc1cc(OC(=O)NC2CCCCC2)cc(OC(=O)NC2CCCCC2)c1)NC1CCCCC1.C1CCCCC1
• 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: 9.3142 ± 0.0006 Å
• b: 12.979 ± 0.001 Å
• c: 14.8266 ± 0.001 Å
• α: 78.059 ± 0.004°
• β: 73.016 ± 0.004°
• γ: 74.112 ± 0.004°
• Cell volume: 1632.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No