Crystallography Open Database

Information card for entry 7125647

Preview

Coordinates	7125647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 B1.5 F6 N6 O9
Calculated formula	C42 H48 B1.5 F6 N6 O9
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	12.961 ± 0.003 Å
b	19.32 ± 0.004 Å
c	20.237 ± 0.004 Å
α	90°
β	93.98 ± 0.03°
γ	90°
Cell volume	5055.3 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.2805
Residual factor for significantly intense reflections	0.2412
Weighted residual factors for significantly intense reflections	0.576
Weighted residual factors for all reflections included in the refinement	0.6016
Goodness-of-fit parameter for all reflections included in the refinement	2.254
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	7125647.cif
245031	2019-12-13	cif/ Adding structures of 7125644, 7125645, 7125646, 7125647 via cif-deposit CGI script.	7125647.cif