Crystallography Open Database

Information card for entry 4330447

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Structure parameters

Formula	C15 H14 F3 N3 O5 Pd S
Calculated formula	C15 H14 F3 N3 O5 Pd S
SMILES	[Pd]12([n]3ccccc3c3n2c(c2[n]1cccc2)cc3)[OH2].O.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Complexes of 2,5-Bis(α-pyridyl)pyrrolate with Pd(II) and Pt(II): A Monoanionic Iso-π-Electron Ligand Analog of Terpyridine
Authors of publication	Gregory H. Imler; Zhi Lu; Kurt A. Kistler; Patrick J. Carroll; Bradford B. Wayland; Michael J. Zdilla
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10122 - 10128
a	11.8162 ± 0.0005 Å
b	12.8499 ± 0.0007 Å
c	6.9992 ± 0.0004 Å
α	94.825 ± 0.001°
β	106.811 ± 0.004°
γ	110.907 ± 0.003°
Cell volume	929.26 ± 0.09 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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