Crystallography Open Database

Information card for entry 4516323

Preview

Coordinates	4516323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 Cl N O3
Calculated formula	C15 H26 Cl N O3
SMILES	[Cl-].[N+](CC)(CC)(CC)CC.OC(=O)c1cc(O)ccc1
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	11.2329 ± 0.0002 Å
b	11.9856 ± 0.0002 Å
c	12.5798 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1693.66 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
231249 (current)	2019-11-22	cif/ Adding structures of 4516323 via cif-deposit CGI script.	4516323.cif