Crystallography Open Database

Information card for entry 4119517

4119516 << 4119517 >> 4119518

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Coordinates	4119517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H160 N32 O16
Calculated formula	C88 H160 N32 O16
Title of publication	Helix-Forming Propensity of Aliphatic Urea Oligomers Incorporating Noncanonical Residue Substitution Patterns
Authors of publication	Nagendar Pendem; Céline Douat; Paul Claudon; Michel Laguerre; Sabine Castano; Bernard Desbat; Dominique Cavagnat; Eric Ennifar; Brice Kauffmann; Gilles Guichard
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4884 - 4892
a	11.949 Å
b	11.949 Å
c	18.656 Å
α	90°
β	90°
γ	90°
Cell volume	2663.68 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178966 (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 4/11/95.	4119517.cif
103675	2014-03-06	cif/ Adding structures of 4119517 via cif-deposit CGI script.	4119517.cif