Crystallography Open Database

Information card for entry 1543258

Preview

Coordinates	1543258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H152 Cl8 N8 O12
Calculated formula	C152 H52 Cl8 N8 O12
SMILES	ClCCl.ClCCl.ClCCl.ClCCl.O=C1N(c2ccc(C#Cc3c4cc5c(c3)C#Cc3ccc(N(C(=O)c6ccc(C(=O)N(c7ccc(C#Cc8c(C#Cc9ccc(N(C(=O)c%10ccc1cc%10)CCCC)cc9)cc(c(c8)C#Cc1ccc(N(CCCC)C(=O)c8ccc(cc8)C(=O)N(CCCC)c8ccc(cc8)C#C5)cc1)C#Cc1ccc(N(C(=O)c5ccc(C(=O)N(c8ccc(C#C4)cc8)CCCC)cc5)CCCC)cc1)cc7)CCCC)cc6)CCCC)cc3)cc2)CCCC.O=C(OCC)C.O=C(OCC)C
Title of publication	Dynamic helical cyclophanes with two quadruply-bridged planes arranged in an “obverse and/or reverse” relation
Authors of publication	Katoono, Ryo; Kawai, Shunsuke; Suzuki, Takanori
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3240
a	9.397 ± 0.003 Å
b	41.912 ± 0.011 Å
c	37.099 ± 0.011 Å
α	90°
β	90.262 ± 0.003°
γ	90°
Cell volume	14611 ± 7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.4336
Goodness-of-fit parameter for all reflections included in the refinement	1.997
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182583 (current)	2016-05-05	cif/ Adding structures of 1543258 via cif-deposit CGI script.	1543258.cif