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Information card for entry 3000009
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Coordinates | 3000009.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 3,4-diaminopyridin-1-ium dihydrogen phosphate |
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Formula | C5 H10 N3 O4 P |
Calculated formula | C5 H10 N3 O4 P |
SMILES | n1cc(N)c(N)cc1.P(=O)(O)(O)O |
Title of publication | Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate |
Authors of publication | Armel Le Bail; Lubomir Smrcok |
Journal of publication | Powder Diffraction |
Year of publication | 2011 |
Journal volume | 26 |
Pages of publication | 321 |
a | 16.0725 ± 0.0009 Å |
b | 7.7301 ± 0.0003 Å |
c | 14.6189 ± 0.0009 Å |
α | 90° |
β | 96.8695 ± 0.001° |
γ | 90° |
Cell volume | 1803.24 ± 0.17 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/c 1 |
Hall space group symbol | -I 2yc |
Residual factor R(I) for significantly intense reflections | 2.6801 |
Method of determination | powder diffraction |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201981 (current) | 2017-10-13 | cif/ Marking COD entries in range 3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
3000009.cif |
176722 | 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 3. |
3000009.cif |
120069 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs of the released structures in range 3. |
3000009.cif |
60501 | 2012-06-15 | cif/ Updating files of 3000009 Original log message: Releasing structure 3000009 into public domain as published material. |
3000009.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.