Crystallography Open Database

Information card for entry 4030076

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Coordinates	4030076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C205 H218 B12 Cl2 N12
Calculated formula	C205 H218 B12 Cl2 N12
Title of publication	Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System.
Authors of publication	Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	9970
a	13.1252 ± 0.0003 Å
b	32.368 ± 0.0008 Å
c	41.4449 ± 0.001 Å
α	90°
β	95.42 ± 0.001°
γ	90°
Cell volume	17528.6 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.154
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2742
Weighted residual factors for all reflections included in the refinement	0.3106
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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