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Information card for entry 7217396
Preview
Coordinates | 7217396.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H33 N3 O6 |
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Calculated formula | C21 H33 N3 O6 |
SMILES | O(C(=O)NCCCC)c1cc(OC(=O)NCCCC)cc(OC(=O)NCCCC)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 | 17.435 ± 0.0004 Å |
b | 13.8312 ± 0.0003 Å |
c | 9.7128 ± 0.0002 Å |
α | 90° |
β | 96.559 ± 0.001° |
γ | 90° |
Cell volume | 2326.88 ± 0.09 Å3 |
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 | 0.0338 |
Residual factor for significantly intense reflections | 0.0298 |
Weighted residual factors for significantly intense reflections | 0.0768 |
Weighted residual factors for all reflections included in the refinement | 0.0799 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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