Crystallography Open Database

Information card for entry 1568557

Preview

Coordinates	1568557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H46 B1.5 Cu1.5 F6 N8 O2
Calculated formula	C43 H46 B1.5 Cu1.5 F6 N8 O2
Title of publication	Helical fluxionality: numerical frustration drives concerted low-barrier screw motions of a tricopper cluster.
Authors of publication	Kim, Heechan; Shin, Juhwan; Kim, Seyong; Lee, Dongwhan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	12
Pages of publication	3265 - 3269
a	29.3549 ± 0.0002 Å
b	14.3817 ± 0.0001 Å
c	21.2892 ± 0.0002 Å
α	90°
β	106.304 ± 0.001°
γ	90°
Cell volume	8626.3 ± 0.12 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282306 (current)	2023-04-04	cif/ Updating files of 1568557 Original log message: Adding full bibliography for 1568557.cif.	1568557.cif
281229	2023-03-02	cif/ Adding structures of 1568557 via cif-deposit CGI script.	1568557.cif