Crystallography Open Database

Information card for entry 4103964

Preview

Coordinates	4103964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H68 N6 O9.5
Calculated formula	C44.5 H68 N6 O9.5
Title of publication	Crystallographic Characterization of Helical Secondary Structures in 2:1 and 1:2 α/β-Peptides
Authors of publication	Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2917 - 2924
a	17.5704 ± 0.0013 Å
b	19.5584 ± 0.0014 Å
c	26.6849 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	9170.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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