Crystallography Open Database

Information card for entry 4023224

Preview

Coordinates	4023224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.75 H56.75 Cl0.5 N2.75 O6.5 S4
Calculated formula	C44.75 H56.75 Cl0.5 N2.75 O6.5 S4
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	9.6679 ± 0.0002 Å
b	12.5864 ± 0.0002 Å
c	19.785 ± 0.0005 Å
α	90.004 ± 0.001°
β	95.224 ± 0.001°
γ	108.017 ± 0.001°
Cell volume	2278.94 ± 0.08 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1128
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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