Crystallography Open Database

Information card for entry 4502616

Preview

Coordinates	4502616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.27 H41.93 N O4.73
Calculated formula	C38.268 H41.928 N O4.732
Title of publication	Selectivity and Enantiomeric Resolution in Inclusion Chemistry: A Systematic Study of Chiral Discrimination through Crystallization
Authors of publication	Báthori, Nikoletta B.; Nassimbeni, Luigi R.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1782
a	9.4873 ± 0.0007 Å
b	10.8215 ± 0.0008 Å
c	30.028 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3082.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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