Crystallography Open Database

Information card for entry 4071511

Preview

Coordinates	4071511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H41 I N3 O1.5 Pd
Calculated formula	C29 H36 I N3 O Pd
SMILES	[Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(I)c1c(NC(=CC(=O)C)C)cccc1
Title of publication	New Palladacycles Containing Terdentate [C,N,O]n−(n= 0, 1, 2) or Tetradentate [N,C,O,N′]n−(n= 1, 2) Ligands. The First 1,2-Dihydroquinazoline-4-yl Complexes
Authors of publication	Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Jones, Peter G.; Bautista, Delia
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3254
a	28.5877 ± 0.0018 Å
b	10.1558 ± 0.0006 Å
c	21.7712 ± 0.0014 Å
α	90°
β	91.275 ± 0.004°
γ	90°
Cell volume	6319.3 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4071511.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071511.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071511.cif
43878	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071511 via cif-deposit CGI script.	4071511.cif