Crystallography Open Database

Information card for entry 4133338

Preview

Coordinates	4133338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68.5 H83.75 Cl2 Co N6 O10.38
Calculated formula	C68.5 H83.75 Cl2 Co N6 O10.375
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	14.16695 ± 0.00019 Å
b	15.3447 ± 0.0002 Å
c	33.0606 ± 0.0004 Å
α	80.6174 ± 0.001°
β	78.6057 ± 0.001°
γ	85.0442 ± 0.0011°
Cell volume	6940.15 ± 0.16 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	0.0582
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
243159 (current)	2019-11-26	cif/ Adding structures of 4133338 via cif-deposit CGI script.	4133338.cif