Crystallography Open Database

Information card for entry 4516324

Preview

Coordinates	4516324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 Cl N O4
Calculated formula	C15 H26 Cl N O4
SMILES	[Cl-].Oc1c(O)cc(C(=O)O)cc1.[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	8.4357 ± 0.0001 Å
b	10.9612 ± 0.0002 Å
c	18.4019 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1701.54 ± 0.05 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 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	0.0296
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
231250 (current)	2019-11-22	cif/ Adding structures of 4516324 via cif-deposit CGI script.	4516324.cif