Crystallography Open Database

Information card for entry 4118224

Preview

Coordinates	4118224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C276 H264 Cl6 N50 O42
Calculated formula	C276 H264 Cl6 N50 O42
SMILES	N(=O)(=O)c1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1c2nc(C(=O)Nc3c4nc(C(=O)Nc5c6nc(C(=O)Nc7c8nc(C(=O)Nc9c%10nc(C(=O)Nc%11c%12nc(cc(c%12ccc%11)OCC(C)C)C(=O)Nc%11nc(ccc%11)NC(=O)c%11nc%12c(c(c%11)OCC(C)C)ccc(NC(=O)c%11nc%13c(c(c%11)OCC(C)C)ccc(n%13)NC(=O)c%11cccc(c%13ccc(c%14cccc(C(=O)Nc%15ccc%16c(nc(C(=O)Nc%17ccc%18c(nc(C(=O)Nc%19nc(NC(=O)c%20nc%21c(NC(=O)c%22nc%23c(cccc%23NC(=O)c%23nc%24c(NC(=O)c%25nc%26c(NC(=O)c%27nc%28c(NC(=O)c%29nc%30c(NC(=O)c%31nc%32c(c(c%31)OCC(C)C)cccc%32N(=O)=O)cccc%30c(c%29)OCC(C)C)cccc%28c(c%27)OCC(C)C)cccc%26c(c%25)OCC(C)C)cccc%24c(c%23)OCC(C)C)c(c%22)OCC(C)C)cccc%21c(c%20)OCC(C)C)ccc%19)cc%18OCC(C)C)n%17)cc%16OCC(C)C)n%15)n%14)nn%13)n%11)n%12)cc(c%10ccc9)OCC(C)C)cc(c8ccc7)OCC(C)C)cc(c6ccc5)OCC(C)C)cc(c4ccc3)OCC(C)C)cc(c2ccc1)OCC(C)C.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Long-Range Effects on the Capture and Release of a Chiral Guest by a Helical Molecular Capsule
Authors of publication	Yann Ferrand; Nagula Chandramouli; Amol M. Kendhale; Christophe Aube; Brice Kauffmann; Axelle Grélard; Michel Laguerre; Didier Dubreuil; Ivan Huc
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11282 - 11288
a	45.603 ± 0.009 Å
b	20.476 ± 0.004 Å
c	38.07 ± 0.008 Å
α	90°
β	121.73 ± 0.03°
γ	90°
Cell volume	30235 ± 14 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1533
Residual factor for significantly intense reflections	0.1183
Weighted residual factors for significantly intense reflections	0.349
Weighted residual factors for all reflections included in the refinement	0.3827
Goodness-of-fit parameter for all reflections included in the refinement	1.408
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
178953 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118224.cif
75747	2013-03-13	cif/ Adding structures of 4118224 via cif-deposit CGI script.	4118224.cif