Crystallography Open Database

Information card for entry 4133344

Preview

Coordinates	4133344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H80 Cl3 F6 N3 O9 S2 Zn
Calculated formula	C65 H80 Cl3 F6 N5 O9 S2 Zn
SMILES	[Zn]1([n]2c3c4[n]1c(ccc4)CCCc1ccc(OCCCCOc4ccc(CCCc2ccc3)cc4)cc1)([n]1nn(c2cc(cc(C(C)(C)C)c2)C(C)(C)C)cc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(OS(=O)(=O)C(F)(F)F)[OH2].FC(F)(F)S(=O)(=O)[O-].ClC(Cl)Cl
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	11.882 ± 0.002 Å
b	16.596 ± 0.003 Å
c	17.724 ± 0.004 Å
α	88.443 ± 0.005°
β	86.436 ± 0.006°
γ	79.605 ± 0.006°
Cell volume	3430.6 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.0455
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243165 (current)	2019-11-26	cif/ Adding structures of 4133344 via cif-deposit CGI script.	4133344.cif