Crystallography Open Database

Information card for entry 4065613

Preview

Coordinates	4065613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 B Cl2 F4 N2
Calculated formula	C32 H33 B Cl2 F4 N2
SMILES	C1=[N+]([C@H]2[C@@H](N1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Synthesis, Structure, and Temperature-Dependent Dynamics of Neutral Palladium Allyl Complexes of Annulated Diaminocarbenes and Their Catalytic Application for C−C and C−N Bond Formation Reactions†
Authors of publication	Dastgir, Sarim; Coleman, Karl S.; Cowley, Andrew R.; Green, Malcolm L. H.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	21
Pages of publication	4858
a	12.2656 ± 0.0002 Å
b	9.7269 ± 0.0002 Å
c	25.0605 ± 0.0003 Å
α	90°
β	93.1091 ± 0.0004°
γ	90°
Cell volume	2985.47 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.0438
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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