Crystallography Open Database

Information card for entry 4060219

Preview

Coordinates	4060219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H49.5 Cl2 Fe N5.5 O
Calculated formula	C38.5 H49.5 Cl2 Fe N5.5 O
SMILES	C(c1cc(c(c(c1)C)N1C=2N(c3cccc4[n]3[Fe]352(=C2N(c6cccc([n]56)N5C=3N(C=C5)c3c(cc(cc3C)C(C)(C)C)C)C=CN2c2c(cc(cc2C)C(C)(C)C)C)c2c[n+](cn42)c2c(cc(cc2C)C(C)(C)C)C)C=C1)C)(C)(C)C.CN(C)C=O.CCOCC.[Cl-][Fe](Cl)(Cl)Cl
Title of publication	N-Heterocyclic Pincer Dicarbene Complexes of Iron(II): C-2 and C-5 Metalated Carbenes on the Same Metal Center
Authors of publication	Andreas A. Danopoulos; Nikolaos Tsoureas; Joseph A. Wright; Mark E. Light
Journal of publication	Organometallics
Year of publication	2004
Journal volume	23
Pages of publication	166 - 168
a	12.5062 ± 0.0005 Å
b	21.1 ± 0.0012 Å
c	28.3424 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	7479 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.2243
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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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