Crystallography Open Database

Information card for entry 4083714

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Structure parameters

Formula	C26 H31 Cl N2 O2 P2 Pd
Calculated formula	C26 H31 Cl N2 O2 P2 Pd
SMILES	[Pd]12(Cl)([P](O)(c3cccc4ccc[n]1c34)C(C)(C)C)P(=O)(c1cccc3ccc[n]2c13)C(C)(C)C
Title of publication	Alkyl(quinolin-8-yl)phosphine Oxides as Hemilabile Preligands for Palladium-Catalyzed Reactions
Authors of publication	Chang, Yu-Chang; Chang, Wei-Chan; Hu, Chan-Yu; Hong, Fung-E
Journal of publication	Organometallics
Year of publication	2014
Pages of publication	140623071055007
a	10.1507 ± 0.0006 Å
b	11.9179 ± 0.0007 Å
c	13.5196 ± 0.0007 Å
α	98.833 ± 0.002°
β	94.998 ± 0.002°
γ	114.782 ± 0.002°
Cell volume	1446.24 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0294
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation probe	x-ray
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4083714.cif
178726	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/37.	4083714.cif
118020	2014-06-25	cif/ Adding structures of 4083714 via cif-deposit CGI script.	4083714.cif