Crystallography Open Database

Information card for entry 4133339

Preview

Coordinates	4133339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.33 H85 Cl2 N7.66 O10.25 Zn
Calculated formula	C70.33 H84.995 Cl2 N7.665 O10.25 Zn
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	21.5821 ± 0.0003 Å
b	19.5966 ± 0.0003 Å
c	34.0945 ± 0.0006 Å
α	90°
β	103.984 ± 0.002°
γ	90°
Cell volume	13992.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
243160 (current)	2019-11-26	cif/ Adding structures of 4133339 via cif-deposit CGI script.	4133339.cif