Crystallography Open Database

Information card for entry 4108438

Preview

Coordinates	4108438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H60 Br2 Cl2 N8 O12
Calculated formula	C58 H60 Br2 Cl2 N8 O12
SMILES	ClCCl.CC(COc1cc(nc2c(NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)c3nc4c(cccc4N(=O)=O)c(OCC(C)C)c3)ccc(Br)c12)C(=O)Nc1c2nc(C(=O)OC)cc(OCC(C)C)c2c(Br)cc1)C.O
Title of publication	Remote Substituent Effects and Regioselective Enhancement of Electrophilic Substitutions in Helical Aromatic Oligoamides
Authors of publication	Kolupula Srinivas; Brice Kauffmann; Christel Dolain; Jean-Michel Léger; Léon Ghosez; Ivan Huc
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13210 - 13211
a	10.418 ± 0.003 Å
b	16.302 ± 0.004 Å
c	18.637 ± 0.005 Å
α	90.438 ± 0.017°
β	99.948 ± 0.018°
γ	102.15 ± 0.018°
Cell volume	3044.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1999
Residual factor for significantly intense reflections	0.1238
Weighted residual factors for significantly intense reflections	0.3237
Weighted residual factors for all reflections included in the refinement	0.3626
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178830 (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 4/10/84.	4108438.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108438.cif
56792	2012-05-15	cif/ Adding structures of 4108438 via cif-deposit CGI script.	4108438.cif