Crystallography Open Database

Information card for entry 4108439

Preview

Coordinates	4108439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H114.5 Br1.25 Cl7 N16 O19
Calculated formula	C118 H121 Br1.199 Cl6.977 N16 O19
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	15.592 ± 0.003 Å
b	29.122 ± 0.006 Å
c	26.198 ± 0.005 Å
α	90°
β	102.87 ± 0.03°
γ	90°
Cell volume	11597 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.2731
Weighted residual factors for all reflections included in the refinement	0.2948
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108439.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108439.cif
56793	2012-05-15	cif/ Adding structures of 4108439 via cif-deposit CGI script.	4108439.cif