Crystallography Open Database

Information card for entry 2311435

Preview

Coordinates	2311435.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Aqua[aqua/chlorido(0.49/0.51)](2-{[6-(dimethylamino)pyrimidin-4-yl]sulfanyl}pyrimidine-4,6-diamine)copper(II) 0.49-chloride 1.51-hydrate
Formula	C10 H19 Cl2 Cu N7 O3 S
Calculated formula	C10 H19 Cl2 Cu N7 O3 S
Title of publication	Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate.
Authors of publication	Moyaert, Tristen E.; Paul, Christina; Chen, Weibin; Sarjeant, Amy A.; Dawe, Louise N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1534 - 1538
a	11.42069 ± 0.00019 Å
b	7.23911 ± 0.00012 Å
c	21.699 ± 0.0003 Å
α	90°
β	103.154 ± 0.0016°
γ	90°
Cell volume	1746.91 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0386
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
245883 (current)	2019-12-25	cif/ Adding structures of 2311435 via cif-deposit CGI script.	2311435.cif