Crystallography Open Database

Information card for entry 4118223

Preview

Coordinates	4118223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H160 Cl9 N40 O40
Calculated formula	C207 H162 Cl3 N41 O33
SMILES	O=C(Nc1nc2nc(cc(OCC(C)C)c2cc1)C(=O)Nc1nc2nc(C(=O)Nc3nc(NC(=O)c4nc5c(NC(=O)c6nc7c(NC(=O)c8nc9c(NC(=O)c%10nc%11c(NC(=O)c%12nc%13c(cccc%13N(=O)=O)c(c%12)OCC(C)C)cccc%11c(OCC(C)C)c%10)cccc9c(OCC(C)C)c8)cccc7c(OCC(C)C)c6)cccc5c(c4)OCC(C)C)ccc3)cc(OCC(C)C)c2cc1)c1nc(c2nnc(c3nc(ccc3)C(=O)Nc3nc4nc(C(=O)Nc5nc6nc(cc(OCC(C)C)c6cc5)C(=O)Nc5nc(NC(=O)c6nc7c(cccc7NC(=O)c7nc8c(NC(=O)c9cc(OCC(C)C)c%10c(n9)c(NC(=O)c9nc%11c(c(c9)OCC(C)C)cccc%11NC(=O)c9nc%11c(c(OCC(C)C)c9)cccc%11N(=O)=O)ccc%10)cccc8c(c7)OCC(C)C)c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4cc3)cc2)ccc1.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	40.8514 ± 0.0009 Å
b	37.8785 ± 0.0012 Å
c	31.65 ± 0.0009 Å
α	90°
β	90.577 ± 0.001°
γ	90°
Cell volume	48972 ± 2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.2941
Residual factor for significantly intense reflections	0.1733
Weighted residual factors for significantly intense reflections	0.4277
Weighted residual factors for all reflections included in the refinement	0.4867
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
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.	4118223.cif
89807	2013-11-12	smi/4 Adding SMILES of metal carbonyls.	4118223.cif
75746	2013-03-13	cif/ Adding structures of 4118223 via cif-deposit CGI script.	4118223.cif