Crystallography Open Database

Information card for entry 7040463

Preview

Coordinates	7040463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 B Cl4 F4 N O2 P2 Pd
Calculated formula	C48 H38 B Cl4 F4 N O2 P2 Pd
SMILES	[B](F)(F)(F)[F-].C123c4c5cccc4C(c4c1c(ccc4)[P](c1ccccc1)(c1ccccc1)[Pd]3([N]#CC)[P]5(c1ccccc1)c1ccccc1)c1c2c(ccc1O)O.C(Cl)Cl.C(Cl)Cl
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	17.8139 ± 0.0009 Å
b	11.4514 ± 0.0006 Å
c	23.0228 ± 0.0011 Å
α	90°
β	95.349 ± 0.001°
γ	90°
Cell volume	4676.1 ± 0.4 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	9
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	0.0464
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	7040463.cif
185989	2016-08-25	cif/ Adding structures of 7040462, 7040463, 7040464, 7040465, 7040466, 7040467 via cif-deposit CGI script.	7040463.cif