Crystallography Open Database

Information card for entry 4087617

Preview

Coordinates	4087617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 O P2 Pd
Calculated formula	C28 H41.5 O P2 Pd
SMILES	[Pd]12(C(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)CC(=O)C
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	9.6415 ± 0.0003 Å
b	15.7069 ± 0.0005 Å
c	18.6884 ± 0.0006 Å
α	99.4973 ± 0.0017°
β	91.1235 ± 0.0019°
γ	92.877 ± 0.002°
Cell volume	2786.71 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1962
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253039 (current)	2020-06-09	Fixing Z values and formulae	4087617.cif
236883	2019-11-24	cif/ Adding structures of 4087617, 4087618, 4087619, 4087620, 4087621, 4087622 via cif-deposit CGI script.	4087617.cif