Crystallography Open Database

Information card for entry 4502617

Preview

Coordinates	4502617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.41 H41.38 N O4.59
Calculated formula	C38.405 H41.38 N O4.595
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	9.5206 ± 0.0019 Å
b	10.814 ± 0.002 Å
c	30.045 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3093.3 ± 1 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	0.0929
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1944
Weighted residual factors for all reflections included in the refinement	0.2079
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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