Crystallography Open Database

Information card for entry 2023150

2023149 << 2023150 >> 2023151

Preview

Coordinates	2023150.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,8,14,20-Tetrahexyl-6,10:12,16:18,22:24,4-O,O'-tetrakis(quinoxaline-2,3-diyl)calix[4]resorcinarene–benzonitrile (1/2)
Formula	C98 H90 N10 O8
Calculated formula	C98 H90 N10 O8
Title of publication	Structural characterization of the supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile
Authors of publication	Pinalli, Roberta; Massera, Chiara
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
Pages of publication	671 - 676
a	18.6922 ± 0.0005 Å
b	18.7278 ± 0.0005 Å
c	24.4009 ± 0.0006 Å
α	89.992 ± 0.002°
β	70.083 ± 0.001°
γ	85.978 ± 0.002°
Cell volume	8008.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292160 (current)	2024-06-01	cif/ Adding structures of 2023150 via cif-deposit CGI script.	2023150.cif