Crystallography Open Database

Information card for entry 1558903

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Coordinates	1558903.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DUT-161
Formula	C42 H22 Cu2 N2 O10
Calculated formula	C42 H22 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	49.76 ± 0.006 Å
b	49.76 ± 0.006 Å
c	49.76 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	123209 ± 3 Å³
Cell temperature	296 ± 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	0.0869
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1558903.cif