Crystallography Open Database

Information card for entry 4124733

Preview

Coordinates	4124733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H90 N10 O14
Calculated formula	C86 H90 N10 O14
SMILES	O1N([C@@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)CC(=O)O)c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)c1ccc(NC(=O)c2cc(OCCCCC)cc(OCCCCC)c2)cc1.O=C1NCc2ccc(cc2)COCCOCCOCc2ccc(cc2)CNC(=O)c2nc1ccc2.N#CC.N#CC.O1N([C@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccc(cc1)CC(=O)O)c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)c1ccc(NC(=O)c2cc(OCCCCC)cc(OCCCCC)c2)cc1.O=C1NCc2ccc(cc2)COCCOCCOCc2ccc(cc2)CNC(=O)c2nc1ccc2.N#CC.N#CC
Title of publication	Orthogonal Recognition Processes Drive the Assembly and Replication of a [2]Rotaxane.
Authors of publication	Kosikova, Tamara; Hassan, Nurul Izzaty; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	51
Pages of publication	16074 - 16083
a	9.949 ± 0.002 Å
b	11.495 ± 0.002 Å
c	68.451 ± 0.014 Å
α	90°
β	93.205 ± 0.004°
γ	90°
Cell volume	7816 ± 3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.276
Residual factor for significantly intense reflections	0.1233
Weighted residual factors for significantly intense reflections	0.3259
Weighted residual factors for all reflections included in the refinement	0.4261
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
173577 (current)	2016-01-06	cif/ Updating files of 4124733, 4124734 Original log message: Adding full bibliography for 4124733--4124734.cif.	4124733.cif
169902	2015-10-31	cif/ Adding structures of 4124733 via cif-deposit CGI script.	4124733.cif