Crystallography Open Database

Information card for entry 1565860

Preview

Coordinates	1565860.cif
Original IUCr paper	HTML

Structure parameters

Formula	C73 H92 O6
Calculated formula	C73 H92 O6
Title of publication	Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents
Authors of publication	Malinska, Maura
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	1
Pages of publication	55 - 64
a	17.1817 ± 0.0006 Å
b	18.7393 ± 0.0006 Å
c	19.4157 ± 0.0006 Å
α	90°
β	95.843 ± 0.003°
γ	90°
Cell volume	6218.9 ± 0.4 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	3
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	0.0777
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.234
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
271675 (current)	2022-01-01	cif/ Adding structures of 1565853, 1565854, 1565855, 1565856, 1565857, 1565858, 1565859, 1565860, 1565861, 1565862, 1565863 via cif-deposit CGI script.	1565860.cif