Crystallography Open Database

Information card for entry 7127838

Preview

Coordinates	7127838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H158 N2 O28 S2
Calculated formula	C126 H158 N2 O28 S2
Title of publication	Translational isomers of <i>N</i>-sulfonylated [3]catenane: synthesis and isomerization.
Authors of publication	Iwamoto, Hajime; Ishizu, Yuki; Hasegawa, Eietsu; Sekiya, Ryo; Haino, Takeharu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	15
Pages of publication	1915 - 1918
a	11.663 ± 0.012 Å
b	12.52 ± 0.013 Å
c	21.3 ± 0.02 Å
α	78.986 ± 0.013°
β	76.432 ± 0.015°
γ	85.801 ± 0.012°
Cell volume	2966 ± 5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.1415
Residual factor for significantly intense reflections	0.1075
Weighted residual factors for significantly intense reflections	0.2958
Weighted residual factors for all reflections included in the refinement	0.3341
Goodness-of-fit parameter for all reflections included in the refinement	1.451
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
262502 (current)	2021-03-05	cif/ Updating files of 7127836, 7127837, 7127838 Original log message: Adding full bibliography for 7127836--7127838.cif.	7127838.cif
261091	2021-01-21	cif/ Adding structures of 7127836, 7127837, 7127838 via cif-deposit CGI script.	7127838.cif