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Information card for entry 1501565
Preview
Coordinates | 1501565.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C16 H14 |
---|---|
Calculated formula | C16 H14 |
SMILES | c1ccc2c3c1CCc1c3c(ccc1)CC2 |
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 | 8.0049 ± 0.0004 Å |
b | 8.5815 ± 0.0004 Å |
c | 32.3805 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2224.35 ± 0.19 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 2 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0461 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.0906 |
Weighted residual factors for all reflections included in the refinement | 0.0912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501565.cif |
176729 | 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. |
1501565.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501565.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501565.cif |
26783 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 1501565, 1501566 via cif-deposit CGI script. |
1501565.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.