Crystallography Open Database

Information card for entry 7220330

7220329 << 7220330 >> 7220331

Preview

Coordinates	7220330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	theophylline-salicylic acid cocrystal
Formula	C14 H14 N4 O5
Calculated formula	C14 H14 N4 O5
SMILES	OC(=O)c1c(O)cccc1.O=C1c2c(nc[nH]2)N(C(=O)N1C)C
Title of publication	Thermodynamics and crystallization of a theophylline‒salicylic acid cocrystal
Authors of publication	Zhang, Shuo; Chen, Hong; Rasmuson, Åke. C.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	4125
a	6.9599 ± 0.0005 Å
b	25.9822 ± 0.0013 Å
c	8.01 ± 0.0005 Å
α	90°
β	105.224 ± 0.007°
γ	90°
Cell volume	1397.64 ± 0.16 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0886
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	7220330.cif
138516	2015-06-07	cif/ Updating files of 7220330 Original log message: Adding full bibliography for 7220330.cif.	7220330.cif
135833	2015-05-09	cif/ Adding structures of 7220330 via cif-deposit CGI script.	7220330.cif