Crystallography Open Database

Information card for entry 1565863

Preview

Coordinates	1565863.cif
Original IUCr paper	HTML

Structure parameters

Formula	C73 H92 O7
Calculated formula	C73 H92 O7
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	14.1349 ± 0.0008 Å
b	16.1763 ± 0.0011 Å
c	17.0355 ± 0.001 Å
α	83.979 ± 0.005°
β	72.392 ± 0.005°
γ	73.292 ± 0.005°
Cell volume	3555.3 ± 0.4 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2133
Residual factor for significantly intense reflections	0.1429
Weighted residual factors for significantly intense reflections	0.3812
Weighted residual factors for all reflections included in the refinement	0.4373
Goodness-of-fit parameter for all reflections included in the refinement	1.356
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1565863.cif