Crystallography Open Database

Information card for entry 2019388

2019387 << 2019388 >> 2019389

Preview

Coordinates	2019388.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium tetrafluoroborate
Formula	C7 H9 B F4 N4 O2
Calculated formula	C7 H9 B F4 N4 O2
SMILES	[B](F)(F)(F)[F-].O=C1N(C(=O)N(c2[nH+]c[nH]c12)C)C
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	13.0883 ± 0.0004 Å
b	6.0413 ± 0.0001 Å
c	14.5542 ± 0.0004 Å
α	90°
β	115.306 ± 0.003°
γ	90°
Cell volume	1040.37 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	2019388.cif
104748	2014-03-11	cif/ hkl/ Adding structures of 2019388, 2019389, 2019390, 2019391 via cif-deposit CGI script.	2019388.cif