Crystallography Open Database

Information card for entry 4026645

Preview

Coordinates	4026645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H30 F6 N P2 Pd Sb
Calculated formula	C35 H30 F6 N P2 Pd Sb
SMILES	[Pd]123([P](n4c5c(cc4)cccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH]2[CH2]3.[Sb](F)(F)(F)(F)([F-])F
Title of publication	Palladium-Catalyzed Amination of Allyl Alcohols
Authors of publication	Raju Ghosh; Amitabha Sarkar
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8508 - 8512
a	9.9417 ± 0.0008 Å
b	18.6076 ± 0.0015 Å
c	10.4831 ± 0.0008 Å
α	90°
β	118.057 ± 0.003°
γ	90°
Cell volume	1711.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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