Crystallography Open Database

Information card for entry 4110299

Preview

Coordinates	4110299.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ac-[L-(αMe)Val]7-NHiPr 1,1,1,3,3,3-hexafluoropropan-2-ol bis-solvate
Formula	C106 H184 F24 N16 O20
Calculated formula	C106 H184 F24 N16 O20
Title of publication	Peptide α/310-Helix Dimorphism in the Crystal State
Authors of publication	Marco Crisma; Michele Saviano; Alessandro Moretto; Quirinus B. Broxterman; Bernard Kaptein; Claudio Toniolo
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	15471 - 15473
a	30.677 ± 0.004 Å
b	11.02 ± 0.002 Å
c	38.639 ± 0.005 Å
α	90°
β	94.53 ± 0.08°
γ	90°
Cell volume	13022 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.174
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.2639
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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