Crystallography Open Database

Information card for entry 4512071

4512070 << 4512071 >> 4512072

Preview

Coordinates	4512071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 F6 N8 O7 S4 Zn
Calculated formula	C12 H10 F6 N8 O7 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	12.1058 ± 0.0005 Å
b	9.1233 ± 0.0007 Å
c	11.96 ± 0.0005 Å
α	90°
β	96.781 ± 0.004°
γ	90°
Cell volume	1311.68 ± 0.13 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2439
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4512071.cif
124553	2014-10-04	cif/ Adding structures of 4512071 via cif-deposit CGI script.	4512071.cif