Crystallography Open Database

Information card for entry 4081308

Preview

Coordinates	4081308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl N3 Pd
Calculated formula	C29 H32 Cl N3 Pd
SMILES	C12N(C=CN1C(c1ccccc1)=[N](c1c(cc(cc1C)C)C)[Pd]=2(C)Cl)c1c(cc(cc1C)C)C
Title of publication	Reactivity Study of Imino-N-Heterocyclic Carbene Palladium(II) Methyl Complexes
Authors of publication	Badaj, Anna C.; Lavoie, Gino G.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	16
Pages of publication	4577
a	12.7852 ± 0.0002 Å
b	12.0209 ± 0.0003 Å
c	17.3783 ± 0.0003 Å
α	90°
β	102.898 ± 0.001°
γ	90°
Cell volume	2603.48 ± 0.09 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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