Crystallography Open Database

Information card for entry 2018810

2018809 << 2018810 >> 2018811

Preview

Structure parameters

Common name	Zoledronic acid
Chemical name	1-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)-1<i>H</i>-imidazol-3-ium
Formula	C5 H10 N2 O7 P2
Calculated formula	C5 H10 N2 O7 P2
SMILES	P(=O)([O-])(O)C(P(=O)(O)O)(O)Cn1c[nH+]cc1
Title of publication	Zoledronic acid: monoclinic and triclinic polymorphs from powder diffraction data
Authors of publication	Chernyshev, Vladimir V.; Shkavrov, Sergey V.; Paseshnichenko, Ksenia A.; Puryaeva, Tamara P.; Velikodny, Yurii A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	263 - 266
a	6.8162 ± 0.0012 Å
b	10.6307 ± 0.0011 Å
c	13.924 ± 0.0014 Å
α	90°
β	96.954 ± 0.018°
γ	90°
Cell volume	1001.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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
Goodness-of-fit parameter for all reflections	1.603
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
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2018810.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018810.cif
78728	2013-04-02	cif/ Adding structures of 2018810, 2018811 via cif-deposit CGI script.	2018810.cif