Crystallography Open Database

Information card for entry 2019440

2019439 << 2019440 >> 2019441

Preview

Coordinates	2019440.cif
Original IUCr paper	HTML

Structure parameters

Common name	Bis(adeninium) zoldronate hexahydrate
Chemical name	Bis(6-amino-7<i>H</i>-purin-1-ium) hydrogen [1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate hexahydrate
Formula	C15 H28 N12 O11 P2
Calculated formula	C15 H32 N12 O13 P2
Title of publication	Tetra- and hexahydrates of bis(adeninium) zoledronate
Authors of publication	Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	67 - 74
a	7.2742 ± 0.0006 Å
b	10.7987 ± 0.0009 Å
c	17.6202 ± 0.0015 Å
α	102.38 ± 0.001°
β	94.254 ± 0.001°
γ	93.223 ± 0.001°
Cell volume	1344.49 ± 0.19 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	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.	2019440.cif
107923	2014-03-23	cif/ hkl/ Adding structures of 2019439, 2019440 via cif-deposit CGI script.	2019440.cif