Crystallography Open Database

Information card for entry 7042994

Preview

Coordinates	7042994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13.5 O4.75 Zn
Calculated formula	C10 H12 O4.75 Zn
Title of publication	Bicyclo[2.2.2]octane-1,4-dicarboxylic acid: Towards Transparent Metal-Organic Frameworks.
Authors of publication	Llabres, Pedro; Pitarch-Jarque, Javier; Ballesteros-Garrido, Rafael; Abarca, Belén; Ballesteros, Rafael; García-España, Enrique
Journal of publication	Dalton Trans.
Year of publication	2017
a	6.1355 ± 0.0004 Å
b	13.0213 ± 0.0007 Å
c	14.8255 ± 0.0007 Å
α	90°
β	91.798 ± 0.005°
γ	90°
Cell volume	1183.86 ± 0.11 Å³
Cell temperature	119.9 ± 0.14 K
Ambient diffraction temperature	119.9 ± 0.14 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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