Crystallography Open Database

Information card for entry 4083594

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Coordinates	4083594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 F6 N4 O P Pd
Calculated formula	C14 H16.6667 F6 N4 O P Pd
SMILES	c1cccc2[n]1[Pd]1(C(=CN2)N(C=[O]1)CCCC)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A New Type of Palladium-Pincer Complexes Generated via Hydrolytic Ring-Opening of Imidazole-2-ylidenes
Authors of publication	Gupta, Suraj K.; Ghorai, Debasish; Choudhury, Joyanta
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	12
Pages of publication	3215
a	17.23 ± 0.002 Å
b	24.499 ± 0.002 Å
c	13.4327 ± 0.0015 Å
α	90°
β	95.692 ± 0.006°
γ	90°
Cell volume	5642.2 ± 1 Å³
Cell temperature	202 ± 2 K
Ambient diffraction temperature	202 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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