Crystallography Open Database

Information card for entry 4070117

Preview

Coordinates	4070117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Cl2 F3 I N3 O3 Pd S
Calculated formula	C26 H27 Cl2 F3 I N3 O3 Pd S
Title of publication	Synthesis of 1,2-Dihydroquinazolinium-4-yl Palladium Complexes through a Cyclization Reaction
Authors of publication	Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio J.; Bautista, Delia
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	20
Pages of publication	5915
a	10.239 ± 0.0005 Å
b	10.6933 ± 0.0005 Å
c	15.2452 ± 0.0007 Å
α	93.265 ± 0.002°
β	100.489 ± 0.002°
γ	109.693 ± 0.002°
Cell volume	1532.62 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178590 (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 4/07/01.	4070117.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070117.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070117.cif
40602	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070115, 4070116, 4070117, 4070118 via cif-deposit CGI script.	4070117.cif