Crystallography Open Database

Information card for entry 1549886

Preview

Coordinates	1549886.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7,12-trimethoxy-3,8,13-tris(4,3?-pyridyl-azophenylcarboxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene
Formula	C60 H30 N9 O9
Calculated formula	C60 H42 N9 O9
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	9.6864 ± 0.0005 Å
b	29.786 ± 0.002 Å
c	34.468 ± 0.004 Å
α	71.898 ± 0.008°
β	88.532 ± 0.006°
γ	89.954 ± 0.005°
Cell volume	9449.1 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3324
Residual factor for significantly intense reflections	0.2253
Weighted residual factors for significantly intense reflections	0.4559
Weighted residual factors for all reflections included in the refinement	0.4885
Goodness-of-fit parameter for all reflections included in the refinement	1.711
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	1549886.cif
210505	2018-09-07	cif/ Adding structures of 1549883, 1549884, 1549885, 1549886 via cif-deposit CGI script.	1549886.cif