Crystallography Open Database

Information card for entry 7159663

Preview

Coordinates	7159663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C136 H180 N14 O10 S4
Calculated formula	C136 H180 N14 O10 S4
Title of publication	A thermally driven rotaxane-catenane interconversion with a dynamic bis(hindered amino) disulfide.
Authors of publication	Takashima, Rikito; Aoki, Daisuke; Takahashi, Akira; Otsuka, Hideyuki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	5
Pages of publication	927 - 931
a	13.7131 ± 0.0003 Å
b	15.4192 ± 0.0003 Å
c	18.7176 ± 0.0003 Å
α	83.5207 ± 0.0015°
β	73.4507 ± 0.0016°
γ	69.2324 ± 0.0018°
Cell volume	3546.99 ± 0.13 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0916
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.2382
Weighted residual factors for all reflections included in the refinement	0.2579
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289612 (current)	2024-02-04	cif/ Updating files of 7159663 Original log message: Adding full bibliography for 7159663.cif.	7159663.cif
287575	2023-11-14	cif/ Adding structures of 7159663 via cif-deposit CGI script.	7159663.cif