Crystallography Open Database

Information card for entry 1565857

Preview

Coordinates	1565857.cif
Original IUCr paper	HTML

Structure parameters

Formula	C84 H102 O6
Calculated formula	C84 H102 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	13.5391 ± 0.0008 Å
b	14.7702 ± 0.0006 Å
c	19.045 ± 0.001 Å
α	80.68 ± 0.004°
β	72.393 ± 0.005°
γ	78.191 ± 0.004°
Cell volume	3532.8 ± 0.3 Å³
Cell temperature	100 ± 0.12 K
Ambient diffraction temperature	100 ± 0.12 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	0.0611
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	1565857.cif