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Information card for entry 4507244
Preview
Coordinates | 4507244.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H15 N7 O2 |
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Calculated formula | C12 H15 N7 O2 |
Title of publication | Hoogsteen‒Watson‒Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing |
Authors of publication | Jarzembska, Katarzyna N.; Goral, Anna M.; Gajda, Roman; Dominiak, Paulina M. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 1 |
Pages of publication | 239 |
a | 8.2688 ± 0.0003 Å |
b | 6.3458 ± 0.0002 Å |
c | 12.8427 ± 0.0004 Å |
α | 90° |
β | 106.785 ± 0.0007° |
γ | 90° |
Cell volume | 645.17 ± 0.04 Å3 |
Cell temperature | 90 ± 1 K |
Ambient diffraction temperature | 90 ± 1 K |
Number of distinct elements | 4 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0151 |
Residual factor for significantly intense reflections | 0.0151 |
Weighted residual factors for significantly intense reflections | 0.0207 |
Weighted residual factors for all reflections included in the refinement | 0.0207 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4507244.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507244.cif |
73864 | 2013-02-21 | cif/ Adding structures of 4507244 via cif-deposit CGI script. |
4507244.cif |
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Users of the data should acknowledge the original authors of the
structural data.