Crystallography Open Database

Information card for entry 4023414

Preview

Coordinates	4023414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H34 Cl4 N2 Pd
Calculated formula	C55 H34 Cl4 N2 Pd
SMILES	[Pd]1(Cl)(Cl)[n]2c(C#Cc3cc4ccccc4c4ccccc34)cccc2C#Cc2cc(c(cc2C#Cc2[n]1c(ccc2)C#Cc1c2ccccc2c2ccccc2c1)C)C.ClCCl
Title of publication	Cation-Induced π-Stacking
Authors of publication	Eric Bosch; Charles L. Barnes; Nathan L. Brennan; Galen L. Eakins; Bryan E. Breyfogle
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	3931 - 3934
a	13.0636 ± 0.0007 Å
b	16.6814 ± 0.0009 Å
c	20.7723 ± 0.0011 Å
α	90°
β	106.799 ± 0.001°
γ	90°
Cell volume	4333.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0893
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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