Crystallography Open Database

Information card for entry 1568463

Preview

Coordinates	1568463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H60 Cl2 O3 P2 Ru S2
Calculated formula	C37 H60 Cl2 O3 P2 Ru S2
SMILES	[RuH]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([O]=C(c2ccc(SC)cc2)C=C(O1)c1ccc(SC)cc1)C#[O].ClCCl
Title of publication	Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs.
Authors of publication	Mang, André; Rotthowe, Nils; Beltako, Katawoura; Linseis, Michael; Pauly, Fabian; Winter, Rainer F.
Journal of publication	Nanoscale
Year of publication	2023
Journal volume	15
Journal issue	11
Pages of publication	5305 - 5316
a	9.9782 ± 0.0004 Å
b	12.4346 ± 0.0005 Å
c	17.8296 ± 0.0007 Å
α	73.003 ± 0.003°
β	80.029 ± 0.003°
γ	78.029 ± 0.003°
Cell volume	2054.55 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
283372 (current)	2023-05-05	cif/ Updating files of 1568461, 1568462, 1568463, 1568464 Original log message: Adding full bibliography for 1568461--1568464.cif.	1568463.cif
281013	2023-02-20	cif/ Adding structures of 1568461, 1568462, 1568463, 1568464 via cif-deposit CGI script.	1568463.cif