Crystallography Open Database

Information card for entry 4132106

Preview

Coordinates	4132106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H65 N9 O4
Calculated formula	C62 H65 N9 O4
SMILES	O1Cc2nc(c3nc(ccc3)COCc3ccc(OCCCCOc4ccc(cc4)C1)cc3)ccc2.n12nnc(c3nc(c4nnn(c4)Cc4ccc(CCCCCCCCCc5ccc(cc5)C2)cc4)ccc3)c1
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	11.0999 ± 0.0001 Å
b	20.1467 ± 0.0002 Å
c	24.9074 ± 0.0003 Å
α	84.847 ± 0.001°
β	81.686 ± 0.001°
γ	74.103 ± 0.001°
Cell volume	5293.25 ± 0.1 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	0.1001
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
242149 (current)	2019-11-26	cif/ Adding structures of 4132106 via cif-deposit CGI script.	4132106.cif