Crystallography Open Database

Information card for entry 1563938

Preview

Coordinates	1563938.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrabutylammonium chloride complex with rac-1,1'-bi-2-naphthol
Formula	C36 H50 Cl N O2
Calculated formula	C36 H50 Cl N O2
SMILES	[Cl-].Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Crystal Structure of Tetrabutylammonium Chloride Complex with <i>Rac</i>-1,1′-bi-2-naphthol: The Inclusion of Surfactant Molecules by Hydrogen Bonded Binaphthol Molecules
Authors of publication	MARFO-OWUSU, Emmanuel; THOMPSON, Amber L.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2021
Journal volume	37
Journal issue	0
Pages of publication	27 - 28
a	10.4941 ± 0.0001 Å
b	26.3302 ± 0.0003 Å
c	11.529 ± 0.0001 Å
α	90°
β	100.015 ± 0.0005°
γ	90°
Cell volume	3137.05 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0675
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for all reflections	0.1011
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.9553
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267256 (current)	2021-07-05	cif/ Adding structures of 1563938 via cif-deposit CGI script.	1563938.cif