Crystallography Open Database

Information card for entry 4516329

Preview

Coordinates	4516329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Cl N O6
Calculated formula	C26 H36 Cl N O6
SMILES	[Cl-].OC(=O)/C=C/c1ccc(O)cc1.Oc1ccc(cc1)/C=C/C(=O)O.[N+](CC)(CC)(CC)CC
Title of publication	Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties
Authors of publication	Duggirala, Naga Kiran; Wood, Geoffrey P. F.; Fischer, Addison; Wojtas, Łukasz; Perry, Miranda L.; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	9
Pages of publication	4341
a	8.5052 ± 0.0012 Å
b	10.144 ± 0.0014 Å
c	15.638 ± 0.002 Å
α	83.028 ± 0.004°
β	74.421 ± 0.005°
γ	86.909 ± 0.005°
Cell volume	1289.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231255 (current)	2019-11-22	cif/ Adding structures of 4516329 via cif-deposit CGI script.	4516329.cif