Crystallography Open Database

Information card for entry 4516327

Preview

Coordinates	4516327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 Cl N O10
Calculated formula	C24 H32 Cl N O10
SMILES	[Cl-].O=C(O)c1cc(O)cc(c1)C(=O)O.Oc1cc(cc(C(=O)O)c1)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	9.9534 ± 0.001 Å
b	10.7034 ± 0.0011 Å
c	12.9836 ± 0.0013 Å
α	81.478 ± 0.004°
β	74.616 ± 0.003°
γ	74.498 ± 0.003°
Cell volume	1280.7 ± 0.2 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	0.048
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
231253 (current)	2019-11-22	cif/ Adding structures of 4516327 via cif-deposit CGI script.	4516327.cif