Crystallography Open Database

Information card for entry 1542335

Preview

Coordinates	1542335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34.5 Cl2.5 Cu F6 N3 O4 P
Calculated formula	C33 H34.5 Cl2.5 Cu F6 N3 O4 P
SMILES	[Cu]1([n]2c3c4[n]1c(OCCc1ccc(OCCCCOc5ccc(cc5)CCOc2ccc3)cc1)ccc4)[N]#CC.ClCCl.ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	High yielding synthesis of 2,2′-bipyridine macrocycles, versatile intermediates in the synthesis of rotaxanes
Authors of publication	Lewis, J. E. M.; Bordoli, R. J.; Denis, M.; Fletcher, C. J.; Galli, M.; Neal, E. A.; Rochette, E. M.; Goldup, S. M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3154
a	14.59 ± 0.003 Å
b	17.504 ± 0.004 Å
c	28.499 ± 0.006 Å
α	90°
β	101.456 ± 0.003°
γ	90°
Cell volume	7133 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1628
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.3244
Weighted residual factors for all reflections included in the refinement	0.363
Goodness-of-fit parameter for all reflections included in the refinement	1.267
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217275 (current)	2019-07-26	cif/1 Fixing Z values and formulae	1542335.cif
182624	2016-05-06	cif/ Updating files of 1542335, 1542336, 1542337 Original log message: Adding full bibliography for 1542335--1542337.cif.	1542335.cif
175195	2016-01-28	cif/ Adding structures of 1542335, 1542336, 1542337 via cif-deposit CGI script.	1542335.cif