Crystallography Open Database

Information card for entry 7156952

Preview

Coordinates	7156952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H158 Cl6 N12 O24
Calculated formula	C122 H158 Cl6 N12 O24
Title of publication	Thermodynamically driven self-assembly of pyridinearene to hexameric capsules.
Authors of publication	Kiesilä, Anniina; Beyeh, Ngong Kodiah; Moilanen, Jani O.; Puttreddy, Rakesh; Götz, Sven; Rissanen, Kari; Barran, Perdita; Lützen, Arne; Kalenius, Elina
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	29
Pages of publication	6980 - 6984
a	23.7456 ± 0.0011 Å
b	29.0274 ± 0.0009 Å
c	27.4514 ± 0.0014 Å
α	90°
β	101.549 ± 0.004°
γ	90°
Cell volume	18538.4 ± 1.4 Å³
Cell temperature	119.97 ± 0.11 K
Ambient diffraction temperature	119.97 ± 0.11 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.2432
Residual factor for significantly intense reflections	0.2056
Weighted residual factors for significantly intense reflections	0.4494
Weighted residual factors for all reflections included in the refinement	0.5139
Goodness-of-fit parameter for all reflections included in the refinement	1.789
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225022 (current)	2019-11-08	cif/ Updating files of 7156952 Original log message: Adding full bibliography for 7156952.cif.	7156952.cif
216698	2019-07-03	cif/ Adding structures of 7156952 via cif-deposit CGI script.	7156952.cif