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Information card for entry 4505534
Preview
Coordinates | 4505534.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Theophylline Monohydrate |
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Formula | C7 H10 N4 O3 |
Calculated formula | C7 H10 N4 O3 |
Title of publication | New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms |
Authors of publication | Fucke, Katharina; McIntyre, Garry J.; Wilkinson, Clive; Henry, Marc; Howard, Judith A. K.; Steed, Jonathan W. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 3 |
Pages of publication | 1395 |
a | 4.4605 ± 0.0003 Å |
b | 15.3207 ± 0.0009 Å |
c | 13.0529 ± 0.0007 Å |
α | 90° |
β | 97.511 ± 0.002° |
γ | 90° |
Cell volume | 884.36 ± 0.09 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0624 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1281 |
Weighted residual factors for all reflections included in the refinement | 0.135 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179590 (current) | 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 4/50/55. |
4505534.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505534.cif |
51792 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505534 via cif-deposit CGI script. |
4505534.cif |
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Users of the data should acknowledge the original authors of the
structural data.