Crystallography Open Database

Information card for entry 7040464

Preview

Coordinates	7040464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H43 Cl O4 P2 Pd
Calculated formula	C50 H43 Cl O4 P2 Pd
SMILES	C123c4c5cccc4C(c4cccc(c14)[P](c1ccccc1)(c1ccccc1)[Pd]3(Cl)[P]5(c1ccccc1)c1ccccc1)c1c2c(ccc1O)O.CC(=O)C.CC(=O)C
Title of publication	Coordination versatility of p-hydroquinone-functionalized dibenzobarrelene-based PC(sp(3))P pincer ligands.
Authors of publication	De-Botton, Sophie; Romm, Ronit; Bensoussan, Guillaume; Hitrik, Maria; Musa, Sanaa; Gelman, Dmitri
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	16040 - 16046
a	11.279 ± 0.002 Å
b	11.916 ± 0.002 Å
c	17.261 ± 0.002 Å
α	107.224 ± 0.003°
β	96.427 ± 0.003°
γ	95.698 ± 0.003°
Cell volume	2180.4 ± 0.6 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
188213 (current)	2016-11-08	cif/ Updating files of 7040462, 7040463, 7040464, 7040465, 7040466, 7040467 Original log message: Adding full bibliography for 7040462--7040467.cif.	7040464.cif
185989	2016-08-25	cif/ Adding structures of 7040462, 7040463, 7040464, 7040465, 7040466, 7040467 via cif-deposit CGI script.	7040464.cif