Crystallography Open Database

Information card for entry 4133342

Preview

Coordinates	4133342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.25 H83 Cl2 Cu N9 O10.75
Calculated formula	C69.25 H83 Cl2 Cu N9 O10.75
Title of publication	Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties.
Authors of publication	Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	2
Pages of publication	879 - 889
a	17.8219 ± 0.0002 Å
b	19.5882 ± 0.0003 Å
c	21.7632 ± 0.0003 Å
α	79.434 ± 0.001°
β	79.354 ± 0.001°
γ	85.891 ± 0.001°
Cell volume	7334.52 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.2198
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
243163 (current)	2019-11-26	cif/ Adding structures of 4133342 via cif-deposit CGI script.	4133342.cif