Crystallography Open Database

Information card for entry 4108440

Preview

Coordinates	4108440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119.25 H113 Br2 Cl6 N16 O20.5
Calculated formula	C117.89 H113 Br1.9 Cl6 N16 O20.83
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	18.488 ± 0.002 Å
b	15.1736 ± 0.0018 Å
c	43.257 ± 0.006 Å
α	90°
β	92.765 ± 0.006°
γ	90°
Cell volume	12121 ± 3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1941
Residual factor for significantly intense reflections	0.1612
Weighted residual factors for significantly intense reflections	0.4149
Weighted residual factors for all reflections included in the refinement	0.441
Goodness-of-fit parameter for all reflections included in the refinement	1.641
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4108440.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108440.cif
56794	2012-05-15	cif/ Adding structures of 4108440 via cif-deposit CGI script.	4108440.cif