Crystallography Open Database

Information card for entry 7229187

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Structure parameters

Formula	C4 H8 N3 O4 P
Calculated formula	C4 H8 N3 O4 P
SMILES	P(=O)(O)(O)[O-].[nH+]1ccncc1N
Title of publication	Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases
Authors of publication	Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra
Journal of publication	CrystEngComm
Year of publication	2017
a	4.5002 ± 0.0002 Å
b	8.7726 ± 0.0003 Å
c	19.7107 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	778.15 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229187.cif
201007	2017-09-19	cif/ Adding structures of 7229184, 7229185, 7229186, 7229187, 7229188, 7229189, 7229190, 7229191, 7229192 via cif-deposit CGI script.	7229187.cif