Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501566
Preview
Coordinates | 1501566.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H14 O4 |
---|---|
Calculated formula | C18 H14 O4 |
SMILES | O=C(c1cc2CCc3c4c2c(c1)CCc4cc(C(=O)O)c3)O |
Title of publication | Ensuring Homology between 2D and 3D Molecular Crystals |
Authors of publication | Hung Dang; Thierry Maris; Ji-Hyun Yi; Federico Rosei; Antonio Nancy; James D. Wuest |
Journal of publication | Langmuir |
Year of publication | 2007 |
Journal volume | 23 |
Pages of publication | 11980 - 11985 |
a | 9.7778 ± 0.0002 Å |
b | 9.7778 ± 0.0002 Å |
c | 14.0111 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1339.54 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 96 |
Hermann-Mauguin space group symbol | P 43 21 2 |
Hall space group symbol | P 4nw 2abw |
Residual factor for all reflections | 0.0564 |
Residual factor for significantly intense reflections | 0.0548 |
Weighted residual factors for significantly intense reflections | 0.1349 |
Weighted residual factors for all reflections included in the refinement | 0.1351 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501566.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501566.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501566.cif |
26783 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 1501565, 1501566 via cif-deposit CGI script. |
1501566.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.