Crystallography Open Database

Information card for entry 4067995

Preview

Coordinates	4067995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H45 Br O P2 Pd
Calculated formula	C33 H45 Br O P2 Pd
SMILES	Br[Pd]1(c2ccccc2)[P](c2c3c(ccc2)C(c2cccc(c2O3)[P]1(C(C)C)C(C)C)(C)C)(C(C)C)C(C)C
Title of publication	CF3‒Ph Reductive Elimination from [(Xantphos)Pd(CF3)(Ph)]
Authors of publication	Bakhmutov, Vladimir I.; Bozoglian, Fernando; Gómez, Kerman; González, Gabriel; Grushin, Vladimir V.; Macgregor, Stuart A.; Martin, Eddy; Miloserdov, Fedor M.; Novikov, Maxim A.; Panetier, Julien A.; Romashov, Leonid V.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	4
Pages of publication	1315
a	10.8847 ± 0.0004 Å
b	16.2766 ± 0.0005 Å
c	18.3614 ± 0.0006 Å
α	90°
β	95.684 ± 0.002°
γ	90°
Cell volume	3237.02 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0552
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178570 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/79.	4067995.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067995.cif
38051	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067995 via cif-deposit CGI script.	4067995.cif