Crystallography Open Database

Information card for entry 7040461

Preview

Coordinates	7040461.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	complex 3a
Formula	C36 H31 Cl2 N7 Pd2 S4
Calculated formula	C36 H31 Cl2 N7 Pd2 S4
SMILES	[Pd]12(Cl)[n]3c([C@H]4[Pd](Cl)([n]5c(CSc6ncccc6)cccc5[C@@H]2Sc2[n]1cccc2)[n]1ccccc1S4)cccc3CSc1ncccc1.C(#N)C.[Pd]12(Cl)[n]3c([C@@H]4[Pd](Cl)([n]5c(CSc6ncccc6)cccc5[C@H]2Sc2[n]1cccc2)[n]1ccccc1S4)cccc3CSc1ncccc1.C(#N)C
Title of publication	Oxygenation of a benzyl ligand in SNS-palladium complexes with O2: acceleration by anions or Brønsted acids.
Authors of publication	Shimokawa, Reina; Kawada, Yumi; Hayashi, Miki; Kataoka, Yasutaka; Ura, Yasuyuki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	41
Pages of publication	16112 - 16116
a	11.028 ± 0.002 Å
b	11.8922 ± 0.0019 Å
c	14.942 ± 0.003 Å
α	73.82 ± 0.004°
β	89.554 ± 0.005°
γ	88.613 ± 0.006°
Cell volume	1881.4 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188157 (current)	2016-11-08	cif/ Updating files of 7040458, 7040459, 7040460, 7040461 Original log message: Adding full bibliography for 7040458--7040461.cif.	7040461.cif
185973	2016-08-24	cif/ Adding structures of 7040458, 7040459, 7040460, 7040461 via cif-deposit CGI script.	7040461.cif