Crystallography Open Database

Information card for entry 4086375

Preview

Coordinates	4086375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 Cl N P2 Pd S Si
Calculated formula	C41 H42 Cl N P2 Pd S Si
SMILES	[Pd]1(Cl)([S]=P(C1[Si](c1ccccc1N(C)C)(C)C)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	14.3169 ± 0.0006 Å
b	14.1808 ± 0.0006 Å
c	19.3002 ± 0.0009 Å
α	90°
β	101.058 ± 0.002°
γ	90°
Cell volume	3845.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4086375.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.	4086375.cif