Crystallography Open Database

Information card for entry 4117523

Preview

Coordinates	4117523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.65 H55.86 N10.55 O13.55 Zn2
Calculated formula	C50.656 H55.864 N10.552 O13.552 Zn2
Title of publication	Urea Metal-Organic Frameworks as Effective and Size-Selective Hydrogen-Bond Catalysts
Authors of publication	John M. Roberts; Branden M. Fini; Amy A. Sarjeant; Omar K. Farha; Joseph T. Hupp; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	3334 - 3337
a	11.3815 ± 0.0004 Å
b	20.0676 ± 0.0007 Å
c	29.4371 ± 0.0011 Å
α	90°
β	98.782 ± 0.002°
γ	90°
Cell volume	6644.6 ± 0.4 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1417
Residual factor for significantly intense reflections	0.1303
Weighted residual factors for significantly intense reflections	0.3333
Weighted residual factors for all reflections included in the refinement	0.3435
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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