Crystallography Open Database

Information card for entry 4344446

Preview

Coordinates	4344446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H74 P2 Pd Si
Calculated formula	C44.5 H74 P2 Pd Si
SMILES	[PdH]12[P](C3CCCCC3)(c3ccccc3[Si]1(C)c1c([P]2(C2CCCCC2)C2CCCCC2)cccc1)C1CCCCC1.CCCCC.CCCCC
Title of publication	Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides.
Authors of publication	Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay; Mader, Elizabeth A.; Mercado, Brandon Q.; Repisky, Michal
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	23
Pages of publication	11411 - 11422
a	16.7478 ± 0.0003 Å
b	22.254 ± 0.0004 Å
c	23.847 ± 0.0017 Å
α	90°
β	94.911 ± 0.007°
γ	90°
Cell volume	8855.3 ± 0.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.049
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4344446.cif
173573	2016-01-06	cif/ Updating files of 4344446, 4344447, 4344448, 4344449, 4344450, 4344451 Original log message: Adding full bibliography for 4344446--4344451.cif.	4344446.cif
170419	2015-11-20	cif/ Adding structures of 4344446, 4344447, 4344448, 4344449, 4344450, 4344451 via cif-deposit CGI script.	4344446.cif