Crystallography Open Database

Information card for entry 4023225

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Coordinates	4023225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H118 Cl6 F6 N6 O12 S8
Calculated formula	C93 H118 Cl6 F6 N6 O12 S8
Title of publication	The in, out Asymmetric Pseudo-Triple Helical Form of a D_3h_ Diaza-Macropentacycle
Authors of publication	Clément Bonnot; Jean-Claude Chambron; Enrique Espinosa; Roland Graff
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	868 - 881
a	13.7821 ± 0.0003 Å
b	13.9108 ± 0.0003 Å
c	14.9796 ± 0.0004 Å
α	63.619 ± 0.001°
β	79.58 ± 0.001°
γ	81.753 ± 0.001°
Cell volume	2523.9 ± 0.1 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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