Crystallography Open Database

Information card for entry 4120916

4120915 << 4120916 >> 4120917

Preview

Coordinates	4120916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H30 Br2 N2 O8 Zn2
Calculated formula	C54 H30 Br2 N2 O8 Zn2
Title of publication	Aromatizing Olefin Metathesis by Ligand Isolation inside a Metal- Organic Framework
Authors of publication	Nicolaas A. Vermeulen; Olga Karagiaridi; Amy A. Sarjeant; Charlotte L. Stern; Joseph T. Hupp; Omar K. Farha; J. Fraser Stoddart
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14916 - 14919
a	10.5916 ± 0.0006 Å
b	16.233 ± 0.0008 Å
c	18.2994 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3146.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
Space group number	47
Hermann-Mauguin space group symbol	P m m m
Hall space group symbol	-P 2 2
Residual factor for all reflections	0.1448
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.3156
Weighted residual factors for all reflections included in the refinement	0.3484
Goodness-of-fit parameter for all reflections included in the refinement	1.301
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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