Crystallography Open Database

Information card for entry 4114325

Preview

Coordinates	4114325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H80 F6 N6 O9
Calculated formula	C59.92 H85.4 F0.864 N6 O8.607
Title of publication	Structural and Spectroscopic Studies of Peptoid Oligomers with α-Chiral Aliphatic Side Chains
Authors of publication	Cindy W. Wu; Kent Kirshenbaum; Tracy J. Sanborn; James A. Patch; Kai Huang; Ken A. Dill; Ronald N. Zuckermann; Annelise E. Barron
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13525 - 13530
a	14.0023 ± 0.0007 Å
b	18.9516 ± 0.001 Å
c	22.5404 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5981.5 ± 0.5 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	5
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	0.1403
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2247
Weighted residual factors for all reflections included in the refinement	0.2488
Goodness-of-fit parameter for all reflections included in the refinement	1.513
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178914 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114325.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114325.cif
67622	2012-10-01	cif/ Adding structures of 4114325 via cif-deposit CGI script.	4114325.cif