Crystallography Open Database

Information card for entry 4516328

Preview

Coordinates	4516328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 Cl N O8
Calculated formula	C18 H24 Cl N O8
SMILES	[Cl-].Oc1c(O)ccc(c1)C(=O)O.O=C(O)c1cc(O)c(O)cc1.[N+](C)(C)(C)C
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	26.2279 ± 0.0006 Å
b	13.688 ± 0.0004 Å
c	11.4604 ± 0.0003 Å
α	90°
β	101.941 ± 0.001°
γ	90°
Cell volume	4025.34 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
231254 (current)	2019-11-22	cif/ Adding structures of 4516328 via cif-deposit CGI script.	4516328.cif