Crystallography Open Database

Information card for entry 4502627

Preview

Coordinates	4502627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.99 H44.98 N O4
Calculated formula	C38.002 H45.0055 N1.0005 O4
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	9.6044 ± 0.001 Å
b	10.0619 ± 0.001 Å
c	17.0355 ± 0.0017 Å
α	95.742 ± 0.002°
β	95.857 ± 0.002°
γ	96.396 ± 0.002°
Cell volume	1617.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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