Crystallography Open Database

Information card for entry 3000009

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Structure parameters

Common name	3,4-diaminopyridin-1-ium dihydrogen phosphate
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 F_obs	No

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3000009.cif
201981	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