Crystallography Open Database

Information card for entry 1550175

Preview

Coordinates	1550175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 Ba N O10
Calculated formula	C25 H21 Ba N O10
Title of publication	Modulating proton diffusion and conductivity in metal-organic frameworks by incorporation of accessible free carboxylic acid groups
Authors of publication	Rought, Peter; Marsh, Christopher; Pili, Simona; Silverwood, Ian Philip; Garcia Sakai, Victoria; Li, Ming; Brown, Martyn; Argent, Stephen; Vitorica-Yrzebal, Inigo; Whitehead, George F. S.; Warren, Mark R.; Yang, Sihai; Schroder, Martin
Journal of publication	Chemical Science
Year of publication	2019
a	7.9225 ± 0.0003 Å
b	12.5631 ± 0.0006 Å
c	14.0398 ± 0.0005 Å
α	114.96 ± 0.004°
β	94.483 ± 0.003°
γ	104.346 ± 0.004°
Cell volume	1200.53 ± 0.1 Å³
Cell temperature	150.03 ± 0.1 K
Ambient diffraction temperature	150 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	0.0374
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211769 (current)	2018-11-03	cif/ Adding structures of 1550175, 1550176, 1550177 via cif-deposit CGI script.	1550175.cif