Crystallography Open Database

Information card for entry 4109944

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Coordinates	4109944.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ND05
Formula	C113.5 H121 N16 O34
Calculated formula	C115.44 H121 N16 O31
Title of publication	The Herringbone Helix: A Noncanonical Folding in Aromatic-Aliphatic Peptides
Authors of publication	Nicolas Delsuc; Frédéric Godde; Brice Kauffmann; Jean-Michel Léger; Ivan Huc
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11348 - 11349
a	16.1046 ± 0.001 Å
b	20.927 ± 0.0013 Å
c	22.4266 ± 0.0012 Å
α	116.022 ± 0.004°
β	99.677 ± 0.004°
γ	99.965 ± 0.004°
Cell volume	6430.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1211
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.3067
Weighted residual factors for all reflections included in the refinement	0.3243
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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