Crystallography Open Database

Information card for entry 4086458

Preview

Coordinates	4086458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 N O2 P Pd
Calculated formula	C32 H30 N O2 P Pd
SMILES	c12ccccc1C=[N]1O[C@@H]3[C@]4(CC[C@@H](C3)C4)[Pd]1(O2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c12ccccc1C=[N]1O[C@H]3[C@@]4(CC[C@H](C3)C4)[Pd]1(O2)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Direct Observation of C‒H Cyclopalladation at Tertiary Positions Enabled by an Exo-Directing Group
Authors of publication	Ren, Zhi; Dong, Guangbin
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	8
Pages of publication	1057
a	9.113 ± 0.0009 Å
b	11.339 ± 0.0011 Å
c	13.81 ± 0.0012 Å
α	109.376 ± 0.003°
β	105.198 ± 0.004°
γ	93.408 ± 0.003°
Cell volume	1282.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.021
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182518 (current)	2016-05-04	cif/ Updating files of 4086458, 4086459 Original log message: Adding full bibliography for 4086458--4086459.cif.	4086458.cif
182118	2016-04-15	cif/ Adding structures of 4086458 via cif-deposit CGI script.	4086458.cif