Crystallography Open Database

Information card for entry 7058214

Preview

Coordinates	7058214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 N6 O3 Zn
Calculated formula	C12 H20 N6 O3 Zn
Title of publication	Crystal structure, spectroscopic, DNA binding studies and DFT calculations of a Zn(ii) complex
Authors of publication	Mondal, Satyajit; Chakraborty, Moumita; Mondal, Antu; Pakhira, Bholanath; Mukhopadhyay, Subhra Kanti; Banik, Avishek; Sengupta, Swaraj; Chattopadhyay, Shyamal Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	14
Pages of publication	5466
a	9.599 ± 0.003 Å
b	15.509 ± 0.005 Å
c	10.397 ± 0.003 Å
α	90°
β	90.795 ± 0.009°
γ	90°
Cell volume	1547.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
224874 (current)	2019-11-08	cif/ Updating files of 7058214 Original log message: Adding full bibliography for 7058214.cif.	7058214.cif
213870	2019-02-27	cif/ Adding structures of 7058214 via cif-deposit CGI script.	7058214.cif