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Information card for entry 4001544
Preview
Coordinates | 4001544.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H18 Cl N O2 |
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Calculated formula | C13 H18 Cl N O2 |
SMILES | [O-]C(=O)/C=C/c1ccc(cc1)Cl.CCCC[NH3+] |
Title of publication | New Series of Organogelators Derived from a Combinatorial Library of Primary Ammonium Monocarboxylate Salts |
Authors of publication | Ballabh, Amar; Trivedi, Darshak R.; Dastidar, Parthasarathi |
Journal of publication | Chemistry of Materials |
Year of publication | 2006 |
Journal volume | 18 |
Journal issue | 16 |
Pages of publication | 3795 |
a | 5.5431 ± 0.0011 Å |
b | 7.4791 ± 0.0014 Å |
c | 16.19 ± 0.003 Å |
α | 82.779 ± 0.003° |
β | 88.9 ± 0.004° |
γ | 71.49 ± 0.003° |
Cell volume | 631.3 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0555 |
Residual factor for significantly intense reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.1522 |
Weighted residual factors for all reflections included in the refinement | 0.163 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4001544.html
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Users of the data should acknowledge the original authors of the
structural data.