Crystallography Open Database

Information card for entry 4087707

Preview

Coordinates	4087707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 Fe3 O3 P S
Calculated formula	C33 H25 Fe3 O3 P S
SMILES	[C]12(=[CH]3[CH]4=[C]([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]%126)([Fe]134(C#[O])(C#[O])C#[O])P2(c1ccccc1)=S)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
Title of publication	Transition-Metal Carbonyl Complexes of 2,5-Diferrocenyl-1-phenyl-1H-phosphole
Authors of publication	Miesel, Dominique; Hildebrandt, Alexander; Korb, Marcus; Schaarschmidt, Dieter; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4293
a	20.8201 ± 0.0007 Å
b	7.3072 ± 0.0002 Å
c	18.1931 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2767.84 ± 0.15 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
236934 (current)	2019-11-24	cif/ Adding structures of 4087703, 4087704, 4087705, 4087706, 4087707 via cif-deposit CGI script.	4087707.cif