Crystallography Open Database

Information card for entry 4108436

Preview

Coordinates	4108436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H89 Br2 N12 O18
Calculated formula	C85.944 H87.71 Br2 N12 O18
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	13.226 ± 0.004 Å
b	15.25 ± 0.004 Å
c	21.736 ± 0.007 Å
α	89.91 ± 0.02°
β	80.84 ± 0.02°
γ	78.995 ± 0.016°
Cell volume	4247 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1507
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2412
Weighted residual factors for all reflections included in the refinement	0.2773
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
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.	4108436.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108436.cif
56790	2012-05-15	cif/ Adding structures of 4108436 via cif-deposit CGI script.	4108436.cif