Crystallography Open Database

Information card for entry 4132104

Preview

Coordinates	4132104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H63 N11 O7
Calculated formula	C63 H63 N11 O7
SMILES	O1c2cc(n3nnc(c3)CCCOc3cccc(n4nnc(CCCOc5cc(n6nnc(c6)CCC1)ccc5)c4)c3)ccc2.O1Cc2ccc(OCCCCOc3ccc(cc3)COCc3nc(c4nc(C1)ccc4)ccc3)cc2
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	9.6022 ± 0.0002 Å
b	17.0018 ± 0.0002 Å
c	17.6771 ± 0.0003 Å
α	90°
β	102.232 ± 0.002°
γ	90°
Cell volume	2820.35 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
242147 (current)	2019-11-26	cif/ Adding structures of 4132104 via cif-deposit CGI script.	4132104.cif