Crystallography Open Database

Information card for entry 4121694

Preview

Coordinates	4121694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 F6 N2 O10 Pd2
Calculated formula	C38 H36 F6 N2 O10 Pd2
Title of publication	Cross-Dehydrogenative Couplings between Indoles and β-Keto Esters: Ligand-Assisted Ligand Tautomerization and Dehydrogenation via a Proton-Assisted Electron Transfer to Pd(II).
Authors of publication	Leskinen, Mikko V.; Madarász, Adám; Yip, Kai-Tai; Vuorinen, Aini; Pápai, Imre; Neuvonen, Antti J.; Pihko, Petri M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6453 - 6462
a	10.61764 ± 0.00009 Å
b	18.45055 ± 0.00017 Å
c	24.5248 ± 0.0002 Å
α	90°
β	99.3175 ± 0.0008°
γ	90°
Cell volume	4741.05 ± 0.07 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 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	0.0362
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121694.cif
112749	2014-05-04	cif/ Updating files of 4121693, 4121694 Original log message: Adding full bibliography for 4121693--4121694.cif.	4121694.cif
109600	2014-04-17	cif/ Adding structures of 4121694 via cif-deposit CGI script.	4121694.cif