Crystallography Open Database

Information card for entry 4133345

Preview

Coordinates	4133345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H86 Cl2 N9 O10.5 Zn
Calculated formula	C71 H86 Cl1.5 N9 O8.5 Zn
SMILES	c12cccc3CCCc4ccc(cc4)OCCCCOc4ccc(cc4)CCCc4cccc1[n]4[Zn]14([n]23)[n]2c(cn(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c2cccc(c3cn(c5cc(cc(c5)C(C)(C)C)C(C)(C)C)n[n]43)[n]12.CCOCC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	17.6101 ± 0.0003 Å
b	19.8415 ± 0.0005 Å
c	21.9561 ± 0.0004 Å
α	78.626 ± 0.002°
β	79.156 ± 0.001°
γ	84.487 ± 0.002°
Cell volume	7372.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1638
Residual factor for significantly intense reflections	0.1364
Weighted residual factors for significantly intense reflections	0.3719
Weighted residual factors for all reflections included in the refinement	0.3981
Goodness-of-fit parameter for all reflections included in the refinement	1.449
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4133345.cif
243166	2019-11-26	cif/ Adding structures of 4133345 via cif-deposit CGI script.	4133345.cif