Crystallography Open Database

Information card for entry 7212721

Preview

Coordinates	7212721.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-hydroxy-2-naphthoic acid 1,4-diazabicyclo[2.2.2]octane salt
Formula	C28 H28 N2 O6
Calculated formula	C28 H28 N2 O6
Title of publication	Inclusion compounds of hydroxynaphthoic acids: co-crystal vs. salt formation
Authors of publication	Jacobs, Ayesha; Nassimbeni, Luigi R.; Ramon, Gaëlle; Sebogisi, Baganetsi K.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	3065
a	10.768 ± 0.002 Å
b	24.064 ± 0.005 Å
c	9.5656 ± 0.0019 Å
α	90°
β	100.12 ± 0.03°
γ	90°
Cell volume	2440.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180458 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212721.cif
93249	2014-01-12	cif/ Adding structures of 7212718, 7212719, 7212720, 7212721, 7212722 via cif-deposit CGI script.	7212721.cif