Crystallography Open Database

Information card for entry 1550251

Preview

Coordinates	1550251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104.5 H86.5 Cl7.5 O24
Calculated formula	C104 H86 Cl6 O24
Title of publication	Cyclic tris-[5]helicenes with single and triple twisted Möbius topologies and Möbius aromaticity.
Authors of publication	Naulet, Guillaume; Sturm, Ludmilla; Robert, Antoine; Dechambenoit, Pierre; Röhricht, Fynn; Herges, Rainer; Bock, Harald; Durola, Fabien
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	48
Pages of publication	8930 - 8936
a	15.6031 ± 0.0009 Å
b	23.6859 ± 0.0013 Å
c	26.9809 ± 0.0015 Å
α	84.266 ± 0.002°
β	75.642 ± 0.003°
γ	75.481 ± 0.003°
Cell volume	9343.9 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1392
Residual factor for significantly intense reflections	0.1155
Weighted residual factors for significantly intense reflections	0.2976
Weighted residual factors for all reflections included in the refinement	0.3148
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228766 (current)	2019-11-17	cif/ Updating files of 1550250, 1550251 Original log message: Adding full bibliography for 1550250--1550251.cif.	1550251.cif
212021	2018-11-17	cif/ Adding structures of 1550250, 1550251 via cif-deposit CGI script.	1550251.cif