Crystallography Open Database

Information card for entry 2008087

2008086 << 2008087 >> 2008088

Preview

Coordinates	2008087.cif
Structure factors	2008087.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	octacarbonyl-1κ^3^C,2κ^3^C,3κ^2^C-bis(μ~3~-3,3-diphenylallenylidene -1:2κ^2^C^1^:3(1,2-η^2^))-triangulo-triiron(0)(3 Fe‒Fe)
Formula	C38 H20 Fe3 O8
Calculated formula	C38 H20 Fe3 O8
SMILES	[Fe]12345(C#[O])(C#[O])C6([Fe]17([Fe]26(C#[O])(C#[O])(C#[O])C37C4=C(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])C5=C(c1ccccc1)c1ccccc1
Title of publication	A new polymorph of a carbonyliron complex from tetraphenylhexapentaene: bis(μ~3~,η^2^,σ^2^-diphenylallenylidene)octacarbonyltriiron
Authors of publication	Zachara, Janusz; Zimniak, Andrzej
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	1
Pages of publication	58 - 60
a	17.174 ± 0.003 Å
b	8.9483 ± 0.0016 Å
c	22.132 ± 0.004 Å
α	90°
β	99.313 ± 0.013°
γ	90°
Cell volume	3356.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.074
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections	1.033
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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