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Information card for entry 4511263
Preview
Coordinates | 4511263.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H20 N8 O2 |
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Calculated formula | C11 H20 N8 O2 |
SMILES | n1c(nc2c(nc[nH]2)c1N)N.O=CN(C)C.N(C=O)(C)C |
Title of publication | Solvent Dependent Structures of Hydrogen-Bonded Organic Frameworks of 2,6-Diaminopurine |
Authors of publication | Li, Peng; Alduhaish, Osamah; Arman, Hadi D.; Wang, Hailong; Alfooty, Khalid; Chen, Banglin |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 7 |
Pages of publication | 3634 |
a | 13.978 ± 0.004 Å |
b | 8.0838 ± 0.0019 Å |
c | 13.895 ± 0.004 Å |
α | 90° |
β | 105.158 ± 0.004° |
γ | 90° |
Cell volume | 1515.4 ± 0.7 Å3 |
Cell temperature | 98 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.063 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.1309 |
Weighted residual factors for all reflections included in the refinement | 0.1344 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179659 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511263.cif |
119044 | 2014-07-05 | cif/ Updating files of 4511263, 4511264, 4511265 Original log message: Adding full bibliography for 4511263--4511265.cif. |
4511263.cif |
115950 | 2014-06-06 | cif/ Adding structures of 4511263 via cif-deposit CGI script. |
4511263.cif |
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Users of the data should acknowledge the original authors of the
structural data.