Crystallography Open Database

Information card for entry 4103962

Preview

Coordinates	4103962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H96 Br Cl6 N11 O14
Calculated formula	C60.997 H93.994 Br N11 O14
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	10.394 ± 0.0007 Å
b	33.58 ± 0.002 Å
c	21.7313 ± 0.0015 Å
α	90°
β	91.667 ± 0.001°
γ	90°
Cell volume	7581.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.2418
Weighted residual factors for all reflections included in the refinement	0.2515
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4103962.html