Crystallography Open Database

Information card for entry 4126576

Preview

Coordinates	4126576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C142 H143 Cl3 N26 O25
Calculated formula	C141.25 Cl3 N26 O25
SMILES	N(C(=O)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O)c1cccc2c(cc(C(=O)Nc3cccc4c(cc(C(=O)Nc5nc(NC(=O)c6nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc%11c(c(c%10)OCC(C)C)cc%10c(cc(C(=O)Nc%12cc(c(Nc%13nc(Nc%14c(cc(NC(=O)c%15nc%16c(c(c%15)OCC(C)C)cc%15c(cc(C(=O)OC)nc%15c%16C)OCC(C)C)cc%14C)C)c(cc%13N(=O)=O)N(=O)=O)c(c%12)C)C)nc%10c%11C)OCC(C)C)ccc9c(c8)OCC(C)C)ccc7c(c6)OCC(C)C)ccc5)nc34)OCC(C)C)nc12)OCC(C)C.ClC(Cl)Cl
Title of publication	Controlling Dipole Orientation through Curvature: Aromatic Foldamer Bent β-Sheets and Helix-Sheet-Helix Architectures.
Authors of publication	Lamouroux, Arthur; Sebaoun, Laure; Wicher, Barbara; Kauffmann, Brice; Ferrand, Yann; Maurizot, Victor; Huc, Ivan
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	19.71 ± 0.005 Å
b	37.726 ± 0.008 Å
c	47.105 ± 0.01 Å
α	79.047 ± 0.01°
β	88.988 ± 0.013°
γ	83.752 ± 0.008°
Cell volume	34184 ± 13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.314
Residual factor for significantly intense reflections	0.1892
Weighted residual factors for significantly intense reflections	0.4252
Weighted residual factors for all reflections included in the refinement	0.4616
Goodness-of-fit parameter for all reflections included in the refinement	1.686
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
201893 (current)	2017-10-11	cif/ Adding structures of 4126576 via cif-deposit CGI script.	4126576.cif