Crystallography Open Database

Information card for entry 4087620

Preview

Coordinates	4087620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 P2 Pd
Calculated formula	C38 H46 P2 Pd
SMILES	[Pd]12([P](c3c(C1c1c([P]2(C(C)C)C(C)C)cccc1)cccc3)(C(C)C)C(C)C)C1c2c(cccc2)c2ccccc12
Title of publication	C‒H Activation Reactions of a Nucleophilic Palladium Carbene
Authors of publication	Comanescu, Cezar C.; Iluc, Vlad M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4684
a	9.8956 ± 0.0009 Å
b	11.5362 ± 0.0011 Å
c	15.984 ± 0.0015 Å
α	104.056 ± 0.0015°
β	100.665 ± 0.0015°
γ	107.508 ± 0.0014°
Cell volume	1621 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4087620.html