Crystallography Open Database

Information card for entry 4107280

Preview

Coordinates	4107280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H74 F3 N9 O14
Calculated formula	C27 H44 N9 O9
SMILES	C(=O)(c1cc(n[nH]1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(n[nH]1)NC(=O)COCCOCCOC)OC
Title of publication	Hierarchical Self-Assembly of Aminopyrazole Peptides into Nanorosettes in Water
Authors of publication	Petra Rzepecki; Katrin Hochdörffer; Torsten Schaller; Jan Zienau; Klaus Harms; Christian Ochsenfeld; Xiulan Xie; Thomas Schrader
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	586 - 591
a	30.9179 ± 0.001 Å
b	30.9179 ± 0.001 Å
c	35.2839 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	29209.7 ± 1.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	0.752
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107280.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107280.cif
54936	2012-05-02	cif/ Adding structures of 4107280 via cif-deposit CGI script.	4107280.cif