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Information card for entry 4502726
Preview
Coordinates | 4502726.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C21 H21 N O4 |
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Calculated formula | C21 H21 N O4 |
SMILES | O=C(c1c(c(c(nc1C)C)C(=O)C)C#Cc1cc(OC)cc(OC)c1)C |
Title of publication | Comparing molecular gelators and nongelators based on solubilities and solid-state interactions. |
Authors of publication | Chen, Jing; Kampf, Jeff W.; McNeil, Anne J. |
Journal of publication | Langmuir : the ACS journal of surfaces and colloids |
Year of publication | 2010 |
Journal volume | 26 |
Journal issue | 16 |
Pages of publication | 13076 - 13080 |
a | 9.6163 ± 0.0011 Å |
b | 14.3258 ± 0.0016 Å |
c | 14.3357 ± 0.0017 Å |
α | 102.856 ± 0.002° |
β | 105.851 ± 0.002° |
γ | 90.082 ± 0.002° |
Cell volume | 1848.1 ± 0.4 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0634 |
Residual factor for significantly intense reflections | 0.0474 |
Weighted residual factors for significantly intense reflections | 0.1274 |
Weighted residual factors for all reflections included in the refinement | 0.1402 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502726.cif |
179558 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27. |
4502726.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502726.cif |
36725 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502726 via cif-deposit CGI script. |
4502726.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.