Crystallography Open Database

Information card for entry 4086378

Preview

Coordinates	4086378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 O P2 Pd S Si
Calculated formula	C38 H44 O P2 Pd S Si
SMILES	[Pd]12([S]=P(C1[Si](C2)(C)C)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	Mono- and Bis-Cyclometalated Palladium Complexes: Synthesis, Characterization, and Catalytic Activity
Authors of publication	Molitor, Sebastian; Schwarz, Christopher; Gessner, Viktoria H.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	159
a	10.6786 ± 0.0005 Å
b	11.8158 ± 0.0005 Å
c	14.7036 ± 0.0007 Å
α	81.058 ± 0.002°
β	81.789 ± 0.002°
γ	78.133 ± 0.002°
Cell volume	1781.7 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0448
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175807 (current)	2016-02-04	cif/ Updating files of 4086366, 4086367, 4086368, 4086369, 4086370, 4086371, 4086372, 4086373, 4086374, 4086375, 4086376, 4086377, 4086378 Original log message: Adding full bibliography for 4086366--4086378.cif.	4086378.cif
171827	2016-01-01	cif/ Adding structures of 4086366, 4086367, 4086368, 4086369, 4086370, 4086371, 4086372, 4086373, 4086374, 4086375, 4086376, 4086377, 4086378 via cif-deposit CGI script.	4086378.cif