Crystallography Open Database

Information card for entry 2019389

2019388 << 2019389 >> 2019390

Preview

Coordinates	2019389.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium chloride
Formula	C7 H11 Cl N4 O3
Calculated formula	C7 H11 Cl N4 O3
Title of publication	Four salt phases of theophylline
Authors of publication	Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	220 - 224
a	13.8664 ± 0.0007 Å
b	6.4623 ± 0.0003 Å
c	11.3634 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1018.26 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	2019389.cif
104748	2014-03-11	cif/ hkl/ Adding structures of 2019388, 2019389, 2019390, 2019391 via cif-deposit CGI script.	2019389.cif