Crystallography Open Database

Information card for entry 4132107

Preview

Coordinates	4132107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H62 Cl6 N16 O4
Calculated formula	C67 H62 Cl6 N16 O4
SMILES	c12cccc(COCc3ccc(cc3)OCCCCOc3ccc(cc3)COCc3cccc1n3)n2.c12c3cn(Cc4ccc(cc4)Cn4cc(c5cccc(c6cn(Cc7ccc(cc7)Cn7cc(c(ccc1)n2)nn7)nn6)n5)nn4)nn3.ClCCl.ClCCl.ClCCl
Title of publication	Efficient Multicomponent Active Template Synthesis of Catenanes.
Authors of publication	Lewis, James E. M.; Modicom, Florian; Goldup, Stephen M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	14
Pages of publication	4787 - 4791
a	16.0021 ± 0.0006 Å
b	20.8606 ± 0.0006 Å
c	20.1134 ± 0.0007 Å
α	90°
β	100.792 ± 0.004°
γ	90°
Cell volume	6595.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1597
Residual factor for significantly intense reflections	0.1127
Weighted residual factors for significantly intense reflections	0.2785
Weighted residual factors for all reflections included in the refinement	0.3109
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242150 (current)	2019-11-26	cif/ Adding structures of 4132107 via cif-deposit CGI script.	4132107.cif