Crystallography Open Database

Information card for entry 4126573

Preview

Coordinates	4126573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H94 Cl6 N16 O16
Calculated formula	C92 H94 Cl6 N16 O16
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2c3nc(C(=O)Nc4cc(c(Nc5c(N(=O)=O)cc(N(=O)=O)c(Nc6c(cc(NC(=O)c7nc8c(cc9c(nc(cc9OCC(C)C)C(=O)Nc9cc(c(Nc%10cc(Nc%11c(cc(NC(=O)c%12nc(c(c(OCC(C)C)c%12)c2)c3C)cc%11C)C)c(N(=O)=O)cc%10N(=O)=O)c(c9)C)C)c8C)c(OCC(C)C)c7)cc6C)C)c5)c(c4)C)C)c1)CC(C)C
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	14.5984 ± 0.0005 Å
b	16.9665 ± 0.0006 Å
c	24.2101 ± 0.0017 Å
α	94.169 ± 0.007°
β	106.752 ± 0.007°
γ	103.726 ± 0.007°
Cell volume	5513.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1241
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2429
Weighted residual factors for all reflections included in the refinement	0.2708
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
201890 (current)	2017-10-11	cif/ Adding structures of 4126573 via cif-deposit CGI script.	4126573.cif