Crystallography Open Database

Information card for entry 2006608

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Original IUCr paper	HTML

Structure parameters

Chemical name	(2S)-(+)-Dicarbonyl[h5-(2,6,6-trimethyl-cyclohepta-2,4-diene-1-on)] triphenylphosphan-iron
Formula	C30 H29 Fe O3 P
Calculated formula	C30 H29 Fe O3 P
SMILES	[Fe]123(C#[O])(C#[O])([CH]4[CH]1=[C]2(C(=O)CC([CH]3=4)(C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	(2<i>S</i>)-(+)-Dicarbonyl(η^4^-2,6,6-trimethylcyclohepta-2,4-dienone)(triphenylphosphine-<i>P</i>)iron
Authors of publication	Petrowitsch, Tanja; Grosser, Rolf; Schürmann, Markus; Preut, Hans; Eilbracht, Peter
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1383 - 1384
a	10.497 ± 0.002 Å
b	13.332 ± 0.003 Å
c	19.369 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2710.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections	0.05
Weighted residual factors for significantly intense reflections	0.044
Goodness-of-fit parameter for all reflections	0.825
Goodness-of-fit parameter for significantly intense reflections	0.952
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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