Crystallography Open Database

Information card for entry 7125645

Preview

Coordinates	7125645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 N6 O6
Calculated formula	C38 H52 N6 O6
Title of publication	Crown ether-appended calix[2]triazolium[2]arene as a macrocyclic receptor for the recognition of the H<sub>2</sub>PO<sub>4</sub><sup>-</sup> anion.
Authors of publication	Cho, Jihee; Verwilst, Peter; Kang, Minjung; Pan, Jia-Lin; Sharma, Amit; Hong, Chang Seop; Kim, Jong Seung; Kim, Sanghee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	7
Pages of publication	1038 - 1041
a	10.4036 ± 0.0002 Å
b	19.888 ± 0.0004 Å
c	18.5228 ± 0.0004 Å
α	90°
β	103.284 ± 0.002°
γ	90°
Cell volume	3729.95 ± 0.13 Å³
Cell temperature	292 ± 3 K
Ambient diffraction temperature	292 ± 3 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	0.071
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247605 (current)	2020-02-04	cif/ Updating files of 7125644, 7125645, 7125646, 7125647 Original log message: Adding full bibliography for 7125644--7125647.cif.	7125645.cif
245031	2019-12-13	cif/ Adding structures of 7125644, 7125645, 7125646, 7125647 via cif-deposit CGI script.	7125645.cif