Crystallography Open Database

Information card for entry 7119053

7119052 << 7119053 >> 7119054

Preview

Coordinates	7119053.cif

Structure parameters

Formula	C182 H256 N2 O16 P8 Ru4
Calculated formula	C182 H256 N2 O16 P8 Ru4
SMILES	C/1=C\c2ccc(cc2)/C=C/[Ru]2([O]=C(O2)c2cc(cc(c2)N(c2ccc(OC)cc2)c2ccc(OC)cc2)C2=[O][Ru](O2)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(C#[O])/C=C/c2ccc(cc2)/C=C/[Ru]2([O]=C(O2)c2cc(cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)C2=[O][Ru]1(O2)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)C#[O])([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)C#[O])([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)C#[O].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Redox-active tetraruthenium metallacycles: reversible release of up to eight electrons resulting in strong electrochromism
Authors of publication	Daniel Fink; Bernhard Weibert; Rainer F. Winter
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6103
a	16.1117 ± 0.0013 Å
b	26.6027 ± 0.0013 Å
c	21.6003 ± 0.0014 Å
α	90°
β	100.029 ± 0.006°
γ	90°
Cell volume	9116.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1305
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2465
Weighted residual factors for all reflections included in the refinement	0.2634
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
183992 (current)	2016-06-27	cif/ Adding structures of 7119053, 7119054 via cif-deposit CGI script.	7119053.cif