Crystallography Open Database

Information card for entry 4072139

Preview

Coordinates	4072139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 N2 O6 Pd2
Calculated formula	C34 H26 N2 O6 Pd2
SMILES	[Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1oc(c2ccccc2)cc1c1ccccc41)[n]1oc(c2ccccc2)cc1c1ccccc31
Title of publication	Palladium-Catalyzed Arylation and Alkylation of 3,5-Diphenylisoxazole with Boronic Acids via C−H Activation
Authors of publication	Chu, Jean-Ho; Chen, Chin-Chau; Wu, Ming-Jung
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	20
Pages of publication	5173
a	15.0024 ± 0.0002 Å
b	23.9112 ± 0.0004 Å
c	19.8972 ± 0.0003 Å
α	90°
β	104.317 ± 0.001°
γ	90°
Cell volume	6915.95 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	0.828
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
178610 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21.	4072139.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072139.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072139.cif
44256	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072139 via cif-deposit CGI script.	4072139.cif