Crystallography Open Database

Information card for entry 2011114

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Coordinates	2011114.cif
Structure factors	2011114.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	tetraallyl (2,2'-bipyridyl)-rac-3,3,7,7-tetramethyl-trans-5-palladatricyclo [4.1.0.0^2,4^]heptane-1,2,4,6-tetracarboxylate
Formula	C36 H40 N2 O8 Pd
Calculated formula	C36 H40 N2 O8 Pd
SMILES	[Pd]12([n]3c(c4[n]1cccc4)cccc3)[C@@]1(C([C@@]1([C@@]1([C@]2(C1(C)C)C(=O)OCC=C)C(=O)OCC=C)C(=O)OCC=C)(C)C)C(=O)OCC=C.[Pd]12([n]3c(c4[n]1cccc4)cccc3)[C@]1(C([C@]1([C@]1([C@@]2(C1(C)C)C(=O)OCC=C)C(=O)OCC=C)C(=O)OCC=C)(C)C)C(=O)OCC=C
Title of publication	Tetraallyl (2,2'-bipyridyl)-<i>rac</i>-3,3,7,7-tetramethyl-<i>trans</i>-5-palladatricyclo[4.1.0.0^2,^^4^]heptane-1,2,4,6-tetracarboxylate above and below the phase-transition temperature of 194K
Authors of publication	Bats, Jan W.; Rivas Nass, Andreas; Hashmi, A. Stephen K.
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	7
Pages of publication	814 - 817
a	9.0197 ± 0.0006 Å
b	17.918 ± 0.002 Å
c	21.375 ± 0.003 Å
α	95.641 ± 0.012°
β	97.375 ± 0.011°
γ	93.083 ± 0.009°
Cell volume	3401.6 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.212
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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