Crystallography Open Database

Information card for entry 7229991

Preview

Coordinates	7229991.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Formula	C22 H39 Cl3 Cu2 N16 O9
Calculated formula	C22 H39 Cl3 Cu2 N16 O9
Title of publication	A new triazine bearing a pyrazolone group capable of copper, nickel, and zinc chelation.
Authors of publication	Yepremyan, Akop; Mehmood, Arshad; Brewer, Samantha; Barnett, Madalyn M.; Janesko, Benjamin G.; Akkaraju, Giridhar; Simanek, Eric E.; Green, Kayla N.
Journal of publication	RSC advances
Year of publication	2018
Journal volume	8
Journal issue	6
Pages of publication	3024 - 3035
a	11.3979 ± 0.0006 Å
b	12.0551 ± 0.0007 Å
c	13.6836 ± 0.0007 Å
α	97.586 ± 0.002°
β	103.997 ± 0.002°
γ	106.156 ± 0.002°
Cell volume	1711.75 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230973 (current)	2019-11-17	cif/ Updating files of 7229990, 7229991, 7229992 Original log message: Adding full bibliography for 7229990--7229992.cif.	7229991.cif
205299	2018-01-17	cif/ Adding structures of 7229990, 7229991, 7229992 via cif-deposit CGI script.	7229991.cif