Crystallography Open Database

Information card for entry 7058184

Preview

Coordinates	7058184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H90 N6 O4
Calculated formula	C78 H90 N6 O4
Title of publication	Triazolated calix[4]arenes from 2-azidoethylated precursors: is there a difference in the way the triazoles are attached to narrow rims?
Authors of publication	Gorbunov, Alexander; Kuznetsova, Julia; Puchnin, Kirill; Kovalev, Vladimir; Vatsouro, Ivan
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	11
Pages of publication	4562
a	13.564 ± 0.002 Å
b	22.418 ± 0.004 Å
c	22.576 ± 0.003 Å
α	90°
β	94.043 ± 0.008°
γ	90°
Cell volume	6847.8 ± 1.8 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
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	0.0951
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
224980 (current)	2019-11-08	cif/ Updating files of 7058184 Original log message: Adding full bibliography for 7058184.cif.	7058184.cif
213718	2019-02-20	cif/ Adding structures of 7058184 via cif-deposit CGI script.	7058184.cif