Crystallography Open Database

Information card for entry 4502086

4502085 << 4502086 >> 4502087

Preview

Coordinates	4502086.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	azonia-12-crown-4 salicylate
Chemical name	1,4,7-trioxa-10-azoniacyclododecane 2-hydroxybenzoate
Formula	C15 H23 N O6
Calculated formula	C15 H23 N O6
Title of publication	Structural Study of Salicylic Acid Salts of a Series of Azacycles and Azacrown Ethers†
Authors of publication	Fonari, Marina S.; Ganin, Eduard V.; Basok, Stepan S.; Lyssenko, Konstantin A.; Zaworotko, Michael J.; Kravtsov, Victor Ch.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	12
Pages of publication	5210
a	12.0263 ± 0.0019 Å
b	13.537 ± 0.002 Å
c	18.878 ± 0.003 Å
α	90°
β	90.447 ± 0.003°
γ	90°
Cell volume	3073.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.091
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179551 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/20.	4502086.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502086.cif
36238	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502084, 4502085, 4502086, 4502087, 4502088, 4502089 via cif-deposit CGI script.	4502086.cif