Crystallography Open Database

Information card for entry 7216725

Preview

Structure parameters

Formula	C14 H23 N4 O5 P
Calculated formula	C14 H23 N4 O5 P
SMILES	P(=O)(O)([O-])CCC(=O)O.[nH]1[nH+]c(c(c1C)Cc1c(n[nH]c1C)C)C
Title of publication	A supramolecular approach towards the construction of molecular salts using phosphonic acid and pyrazole
Authors of publication	Singh, Udai P.; Narang, Shikha
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	33
Pages of publication	7777
a	10.364 ± 0.003 Å
b	16.227 ± 0.004 Å
c	11.093 ± 0.003 Å
α	90°
β	102.843 ± 0.012°
γ	90°
Cell volume	1818.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1719
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216725.cif
180498	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216725.cif
121621	2014-08-08	cif/ Updating files of 7216721, 7216722, 7216723, 7216724, 7216725, 7216726 Original log message: Adding full bibliography for 7216721--7216726.cif.	7216725.cif
117977	2014-06-23	cif/ Adding structures of 7216721, 7216722, 7216723, 7216724, 7216725, 7216726 via cif-deposit CGI script.	7216725.cif