Crystallography Open Database

Information card for entry 1550219

Preview

Coordinates	1550219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 Cu2 O12 S4
Calculated formula	C44 H60 Cu2 O12 S4
SMILES	[Cu]1234([Cu](OC(=[O]1)c1ccc(cc1)CC)([O]=C(O2)c1ccc(cc1)CC)(OC(=[O]3)c1ccc(cc1)CC)([O]=C(O4)c1ccc(cc1)CC)[O]=S(C)C)[O]=S(C)C.S(=O)(C)C.S(=O)(C)C
Title of publication	M24+ paddlewheel clusters as junction points in single-chain nanoparticles
Authors of publication	Knöfel, Nicolai D.; Rothfuss, Hannah; Barner-Kowollik, Christopher; Roesky, Peter W.
Journal of publication	Polymer Chemistry
Year of publication	2019
Journal volume	10
Journal issue	1
Pages of publication	86
a	14.0648 ± 0.0004 Å
b	22.4851 ± 0.0005 Å
c	15.6445 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4947.5 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
225336 (current)	2019-11-08	cif/ Updating files of 1550218, 1550219 Original log message: Adding full bibliography for 1550218--1550219.cif.	1550219.cif
211900	2018-11-11	cif/ Adding structures of 1550218, 1550219 via cif-deposit CGI script.	1550219.cif