Crystallography Open Database

Information card for entry 7229992

Preview

Coordinates	7229992.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Formula	C22 H33 Cl N16 O13 Zn
Calculated formula	C22 H33 Cl N16 O13 Zn
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	12.4036 ± 0.0008 Å
b	19.8086 ± 0.0013 Å
c	14.3748 ± 0.0009 Å
α	90°
β	91.559 ± 0.002°
γ	90°
Cell volume	3530.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1249
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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.	7229992.cif
205299	2018-01-17	cif/ Adding structures of 7229990, 7229991, 7229992 via cif-deposit CGI script.	7229992.cif