Crystallography Open Database

Information card for entry 1561720

Preview

Coordinates	1561720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H4 Ba2 O9
Calculated formula	C10 H2 Ba2 O9
SMILES	C(=O)(c1cc(c(C(=O)[O-])cc1C(=O)[O-])C(=O)[O-])[O-].[Ba+2].O.[Ba+2]
Title of publication	Crystal growth, differential gas adsorption, high thermal stability, and reversible coordination of two new barium-organic frameworks, Ba(SBA)(DMF)4 and Ba2(BTEC)(H2O)
Authors of publication	Halake, Shobha; Ok, Kang Min
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	231
Pages of publication	132 - 137
a	7.7991 ± 0.0002 Å
b	17.5211 ± 0.0004 Å
c	9.06 ± 0.0002 Å
α	90°
β	114.524 ± 0.002°
γ	90°
Cell volume	1126.35 ± 0.05 Å³
Cell temperature	173 ± 0.2 K
Ambient diffraction temperature	173 ± 0.2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
264124 (current)	2021-04-14	cif/ Adding structures of 1561719, 1561720 via cif-deposit CGI script.	1561720.cif