Crystallography Open Database

Information card for entry 7706311

Preview

Coordinates	7706311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H97 Au F3 Fe3 O8 P3 S
Calculated formula	C93 H97 Au F3 Fe3 O8 P3 S
SMILES	c1ccccc1P([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[c]1(c1cc3cc([c]45[cH]6[cH]9[cH]%10[cH]4[Fe]4%11%12%13569%10[cH]5[cH]%11[cH]%13[cH]%12[c]45[P](c4ccccc4)(c4ccccc4)[Au][P](c4ccccc4)(c4ccccc4)[c]45[cH]6[cH]9[cH]%10[cH]4[Fe]4%11%12%13569%10[cH]5[cH]%11[cH]%13[cH]%12[c]345)c1)[cH]7[cH]82)c1ccccc1.C1CCCO1.C1CCOC1.C1CCCO1.C1COCC1.C1CCCO1.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	The core of the matter - arene substitution determines the coordination and catalytic behaviour of tris(1-phosphanyl-1'-ferrocenylene)arene gold(I) complexes.
Authors of publication	Straube, Axel; Coburger, Peter; Michak, Marvin; Ringenberg, Mark R.; Hey-Hawkins, Evamarie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	46
Pages of publication	16667 - 16682
a	23.1998 ± 0.0004 Å
b	16.4337 ± 0.0002 Å
c	23.6527 ± 0.0003 Å
α	90°
β	107.834 ± 0.002°
γ	90°
Cell volume	8584.5 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
260527 (current)	2021-01-05	cif/ Adding structures of 7706309, 7706310, 7706311, 7706312, 7706313, 7706314 via cif-deposit CGI script.	7706311.cif