Crystallography Open Database

Information card for entry 7002637

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Coordinates	7002637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 Cl3 Cr Fe N7
Calculated formula	C27 H35 Cl3 Cr Fe N7
SMILES	[Cr]12(Cl)(Cl)(Cl)[n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)C[NH]2C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.N#CC.N#CC
Title of publication	Ligand effect on ethylene trimerisation with [NNN]-heteroscorpionate pyrazolyl Cr(III) catalysts
Authors of publication	Zhang, Jun; Li, Aifang; Hor, T. S. Andy
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	42
Pages of publication	9327
a	11.0249 ± 0.0005 Å
b	15.2942 ± 0.0006 Å
c	18.2787 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3082.1 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0561
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0882
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

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