Crystallography Open Database

Information card for entry 4301138

Preview

Coordinates	4301138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 B Cl6 Cu N2
Calculated formula	C43 H42 B Cl6 Cu N2
SMILES	c1c[cH]2[Cu]345([n]6c7c(ccc8c7[n]3cc(c8C)C)c(C)c(C)c6)[cH]3cccc[c]43[B]([c]25cc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl
Title of publication	Strong Coordination of Tetraphenylborate Anion to Copper(I) Bipyridine and Phenanthroline-Based Complexes and Its Effect on Catalytic Activity in the Cyclopropanation of Styrene
Authors of publication	Carolynne Ricardo; Lauren M. Matosziuk; Jeffrey D. Evanseck; Tomislav Pintauer
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	16 - 18
a	11.3092 ± 0.0009 Å
b	22.4717 ± 0.0018 Å
c	16.2473 ± 0.0013 Å
α	90°
β	95.585 ± 0.001°
γ	90°
Cell volume	4109.4 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.075
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.9
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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