Crystallography Open Database

Information card for entry 4132133

Preview

Coordinates	4132133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H72 Cl6 N12 O4
Calculated formula	C70 H70 Cl6 N12 O4
SMILES	c12c3c4ccc1nn(c1c(ccc(c1)C#CC#Cc1cc(c(cc1)OCCCCCC)n1nc5c(c6c(cc5)nn(c5c(ccc(c5)C#CC#Cc5cc(c(cc5)OCCCCCC)n(n4)n3)OCCCCCC)n6)n1)OCCCCCC)n2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	From Foldable Open Chains to Shape-Persistent Macrocycles: Synthesis, Impact on 2D Ordering, and Stimulated Self-Assembly.
Authors of publication	Kim, Soobin; Castillo, Henry D.; Lee, Milim; Mortensen, Riley D.; Tait, Steven L.; Lee, Dongwhan
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	13
Pages of publication	4726 - 4735
a	11.1142 ± 0.0004 Å
b	13.003 ± 0.0005 Å
c	13.8223 ± 0.0005 Å
α	66.511 ± 0.004°
β	88.482 ± 0.003°
γ	67.769 ± 0.004°
Cell volume	1677.58 ± 0.14 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2446
Weighted residual factors for all reflections included in the refinement	0.2639
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
242175 (current)	2019-11-26	cif/ Adding structures of 4132133 via cif-deposit CGI script.	4132133.cif