Crystallography Open Database

Information card for entry 4102426

Preview

Coordinates	4102426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H72 Mg N20 O16 S0.35 Se0.65
Calculated formula	C48 H72 Mg N20 O16 S0.347 Se0.653
Title of publication	Selectivity Principles in Anion Separation by Crystallization of Hydrogen-Bonding Capsules
Authors of publication	Radu Custelcean; Aurelien Bock; Bruce A. Moyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7177 - 7185
a	12.4707 ± 0.0008 Å
b	18.3638 ± 0.0011 Å
c	13.0812 ± 0.0008 Å
α	90°
β	91.486 ± 0.001°
γ	90°
Cell volume	2994.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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