Crystallography Open Database

Information card for entry 7125644

Preview

Coordinates	7125644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H48 N6 O5
Calculated formula	C36 H48 N6 O5
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	10.423 ± 0.0003 Å
b	20.3482 ± 0.0007 Å
c	17.1498 ± 0.0007 Å
α	90°
β	106.795 ± 0.004°
γ	90°
Cell volume	3482.1 ± 0.2 Å³
Cell temperature	292.8 ± 0.3 K
Ambient diffraction temperature	292.8 ± 0.3 K
Number of distinct elements	4
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	0.0901
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2348
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7125644.cif
245031	2019-12-13	cif/ Adding structures of 7125644, 7125645, 7125646, 7125647 via cif-deposit CGI script.	7125644.cif