Crystallography Open Database

Information card for entry 7121725

Preview

Coordinates	7121725.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pillar[6]pyridinium hexachloride salt hydrate
Formula	C36 H36 Cl6 N6 O10
Calculated formula	C36 H36 Cl6 N6 O9.9996
Title of publication	Pillar[6]pyridinium: a hexagonally shaped molecular box that selectively recognizes multicharged anionic species.
Authors of publication	Kosiorek, Sandra; Butkiewicz, Helena; Danylyuk, Oksana; Sashuk, Volodymyr
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	49
Pages of publication	6316 - 6319
a	22.3483 ± 0.0004 Å
b	22.3483 ± 0.0004 Å
c	8.0031 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	3461.61 ± 0.1 Å³
Cell temperature	100.1 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
228495 (current)	2019-11-17	cif/ Updating files of 7121725 Original log message: Adding full bibliography for 7121725.cif.	7121725.cif
207950	2018-05-24	cif/ Adding structures of 7121725 via cif-deposit CGI script.	7121725.cif