Crystallography Open Database

Information card for entry 1558902

Preview

Coordinates	1558902.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DUT-147
Formula	C44 H20 Cu2 N2 O10
Calculated formula	C44 H20 Cu2 N2 O10
Title of publication	Engineering micromechanics of soft porous crystals for negative gas adsorption
Authors of publication	Krause, Simon; Evans, Jack D.; Bon, Volodymyr; Senkovska, Irene; Ehrling, Sebastian; Iacomic, Paul; Többens, Daniel M; Llewellyn, Philip L.; Wallacher, Dirk; Weiss, Manfred S.; Zheng, Bin; Yot, Pascal G.; Maurin, Guillaume; Coudert, François-Xavier; Kaskel, Stefan
Journal of publication	Chemical Science
Year of publication	2020
a	46.45 ± 0.005 Å
b	46.45 ± 0.005 Å
c	46.45 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	100221 ± 19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.89499 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255612 (current)	2020-08-25	cif/ Adding structures of 1558902, 1558903, 1558904, 1558905, 1558906, 1558907 via cif-deposit CGI script.	1558902.cif