Crystallography Open Database

Information card for entry 4132105

Preview

Coordinates	4132105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H71 N5 O4
Calculated formula	C64 H71 N5 O4
SMILES	c12cccc(c3ccc(cc3)OCCCCCCCOc3ccc(cc3)CCCc3cccc1n3)n2.c1c2COCc3ccc(cc3)CCCCCCCCCc3ccc(cc3)COc3cc(ccc3)n1nn2
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	9.0601 ± 0.0002 Å
b	10.8306 ± 0.0002 Å
c	27.6685 ± 0.0005 Å
α	100.369 ± 0.002°
β	93.561 ± 0.002°
γ	99.092 ± 0.002°
Cell volume	2625.63 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242148 (current)	2019-11-26	cif/ Adding structures of 4132105 via cif-deposit CGI script.	4132105.cif