Crystallography Open Database

Information card for entry 4075635

Preview

Coordinates	4075635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 Fe2 N O5
Calculated formula	C26 H19 Fe2 N O5
SMILES	[Fe]123([Fe]456([N](=C(c7ccccc7)[C@H]7[C@@H]5[CH]3=[CH]2C1[CH]4=[CH]6C7)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].[Fe]123([Fe]456([N](=C(c7ccccc7)[C@@H]7[C@H]5[CH]3=[CH]2C1[CH]4=[CH]6C7)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Cyclooctatetraene (COT)-Coordinated Diiron Carbene Complexes and Their Remarkable Thermolysis Reactions†
Authors of publication	Zhang, Lei; Zhang, Shu; Xu, Qiang; Sun, Jie; Chen, Jiabi
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	5
Pages of publication	933
a	7.6928 ± 0.0008 Å
b	23.428 ± 0.002 Å
c	13.1081 ± 0.0013 Å
α	90°
β	103.787 ± 0.002°
γ	90°
Cell volume	2294.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0811
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.827
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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