Crystallography Open Database

Information card for entry 1558736

Preview

Coordinates	1558736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H66 B3 Fe3 P3
Calculated formula	C72 H66 B3 Fe3 P3
SMILES	c1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)[P]([BH3])(c2ccccc2)c2ccccc2)cc(cc(c1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[P]([BH3])(c1ccccc1)c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[P]([BH3])(c1ccccc1)c1ccccc1
Title of publication	Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for redox-switchable catalysis
Authors of publication	Straube, Axel A.; Coburger, Peter; Duetsch, Luis; Hey-Hawkins, Evamarie
Journal of publication	Chemical Science
Year of publication	2020
a	17.244 ± 0.0003 Å
b	17.244 ± 0.0003 Å
c	33.5908 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	8650.2 ± 0.3 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
254751 (current)	2020-08-04	cif/ Adding structures of 1558727, 1558728, 1558729, 1558730, 1558731, 1558732, 1558733, 1558734, 1558735, 1558736, 1558737, 1558738 via cif-deposit CGI script.	1558736.cif