Crystallography Open Database

Information card for entry 4075538

Preview

Coordinates	4075538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H89 F6 N O9 P4 Pd2 S2
Calculated formula	C105 H89 F6 N O9 P4 Pd2 S2
SMILES	[Pd]12([P](c3ccccc3)(c3ccccc3)c3c(c4c([P]2(c2ccccc2)c2ccccc2)ccc2c4cccc2)c2ccccc2cc3)[OH][Pd]2([NH]1c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1c(c3ccccc3cc1)c1c([P]2(c2ccccc2)c2ccccc2)ccc2c1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
Title of publication	Diffusion and Overhauser NMR Studies on Dicationic Palladium Complexes of BINAP
Authors of publication	Nama, Devendrababu; Schott, Daniele; Pregosin, Paul S.; Veiros, L. F.; Calhorda, M. J.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	19
Pages of publication	4596
a	12.6336 ± 0.0009 Å
b	13.1083 ± 0.0009 Å
c	30.389 ± 0.002 Å
α	80.198 ± 0.001°
β	83.597 ± 0.001°
γ	75.799 ± 0.001°
Cell volume	4794.7 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2088
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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