Crystallography Open Database

Information card for entry 4023226

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Coordinates	4023226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C146 H187.5 N16.5 O12 S12
Calculated formula	C146 H187.5 N16.5 O12 S12
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	15.578 ± 0.002 Å
b	20.63 ± 0.003 Å
c	25.818 ± 0.004 Å
α	103.545 ± 0.001°
β	95.19 ± 0.001°
γ	100.435 ± 0.001°
Cell volume	7856 ± 2 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.0996
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2179
Goodness-of-fit parameter for all reflections included in the refinement	1.212
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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