Crystallography Open Database

Information card for entry 4350047

Preview

Coordinates	4350047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H50 Cl10 N4 Zn2
Calculated formula	C36 H50 Cl10 N4 Zn2
Title of publication	Interrogation of fractional crystallization behavior of a newly exploited chiral resolution method for racemic 1-(pyridin-2-yl)ethylamine via DFT-D3 calculations of cohesive energy
Authors of publication	Cho, Juhyun; Jeong, Jong Hwa; Lee, Myung Won; Kang, Youn K.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	9
Pages of publication	2325
a	12.7939 ± 0.0015 Å
b	13.5872 ± 0.001 Å
c	13.4322 ± 0.0009 Å
α	90°
β	93.677 ± 0.008°
γ	90°
Cell volume	2330.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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