Crystallography Open Database

Information card for entry 1548313

Preview

Coordinates	1548313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H236 K18 Mo60 N4 O261 S36
Calculated formula	C55 K15.2 Mo60 N4 O241.7 S36
Title of publication	Discovery of gigantic molecular nanostructures using a flow reaction array as a search engine
Authors of publication	Hong-Ying Zang; Andreu Ruiz de la Oliva; Haralampos N. Miras; De-Liang Long; Roy T. McBurney; Leroy Cronin
Journal of publication	Nature Communications
Year of publication	2014
Journal volume	5
Pages of publication	3715
a	20.8518 ± 0.0005 Å
b	28.0652 ± 0.0006 Å
c	32.415 ± 0.0008 Å
α	90°
β	104.793 ± 0.001°
γ	90°
Cell volume	18340.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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