Crystallography Open Database

Information card for entry 4512070

4512069 << 4512070 >> 4512071

Preview

Coordinates	4512070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 F6 N8 O9 S4 Zn
Calculated formula	C13 H14 F6 N8 O9 S4 Zn
Title of publication	Enhancing the Solubility of 6-Mercaptopurine by Formation of Ionic Cocrystal with Zinc Trifluoromethanesulfonate: Single-Crystal-to-Single-Crystal Transformation
Authors of publication	Yao, Jia; Chen, Jia-Mei; Xu, Yi-Bo; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5019
a	12.2295 ± 0.0003 Å
b	18.1053 ± 0.0006 Å
c	11.9682 ± 0.0003 Å
α	90°
β	97.479 ± 0.002°
γ	90°
Cell volume	2627.44 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512070.cif
124552	2014-10-04	cif/ Adding structures of 4512070 via cif-deposit CGI script.	4512070.cif