Crystallography Open Database

Information card for entry 1549885

Preview

Coordinates	1549885.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	octaaquodibis(4-[2-(4-pyridyl)diazenyl]-benzoate)sodium(I)
Formula	C12 H16 N3 Na O6
Calculated formula	C12 H16 N3 Na O6
SMILES	O=C([O-])c1ccc(/N=N/c2ccncc2)cc1.O.O.O.[Na+].O
Title of publication	Structure-switching M<sub>3</sub>L<sub>2</sub> Ir(iii) coordination cages with photo-isomerising azo-aromatic linkers.
Authors of publication	Oldknow, Samuel; Martir, Diego Rota; Pritchard, Victoria E.; Blitz, Mark A.; Fishwick, Colin W. G.; Zysman-Colman, Eli; Hardie, Michaele J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	42
Pages of publication	8150 - 8159
a	6.1765 ± 0.0004 Å
b	7.0883 ± 0.0004 Å
c	17.5927 ± 0.0006 Å
α	88.175 ± 0.004°
β	83.629 ± 0.005°
γ	69.716 ± 0.006°
Cell volume	717.98 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.042
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228698 (current)	2019-11-17	cif/ Updating files of 1549883, 1549884, 1549885, 1549886 Original log message: Adding full bibliography for 1549883--1549886.cif.	1549885.cif
210505	2018-09-07	cif/ Adding structures of 1549883, 1549884, 1549885, 1549886 via cif-deposit CGI script.	1549885.cif