Crystallography Open Database

Information card for entry 7240579

Preview

Coordinates	7240579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N7 O2
Calculated formula	C15 H19 N7 O2
SMILES	n1(nnc(c1)c1nc(c2nnn(c2)CCCO)ccc1)CCCO
Title of publication	Structural properties of the chelating agent 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD and DFT structural study
Authors of publication	Colombo Dugoni, Greta; Baggioli, Alberto; Famulari, Antonino; Sacchetti, Alessandro; Martí-Rujas, Javier; Mariani, Mario; Macerata, Elena; Mossini, Eros; Mele, Andrea
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	33
Pages of publication	19629 - 19635
a	19.985 ± 0.003 Å
b	7.6989 ± 0.001 Å
c	21.093 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3245.4 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258014 (current)	2020-10-06	cif/ Updating files of 7240579 Original log message: Adding full bibliography for 7240579.cif.	7240579.cif
252307	2020-05-23	cif/ Adding structures of 7240579 via cif-deposit CGI script.	7240579.cif