Crystallography Open Database

Information card for entry 4123400

Preview

Coordinates	4123400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H39 I N P2 Pd
Calculated formula	C47 H39 I N P2 Pd
SMILES	I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(c2c[nH+]ccc2)cccc1
Title of publication	Efficient (11)C-Carbonylation of Isolated Aryl Palladium Complexes for PET: Application to Challenging Radiopharmaceutical Synthesis.
Authors of publication	Andersen, Thomas L.; Friis, Stig D.; Audrain, Hélène; Nordeman, Patrik; Antoni, Gunnar; Skrydstrup, Troels
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1548 - 1555
a	9.98013 ± 0.00019 Å
b	40.017 ± 0.0006 Å
c	10.6433 ± 0.0002 Å
α	90°
β	114.523 ± 0.002°
γ	90°
Cell volume	3867.23 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0576
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.344
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
179036 (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 4/12/34.	4123400.cif
138210	2015-06-05	cif/ Updating files of 4123400, 4123401, 4123402, 4123403 Original log message: Adding full bibliography for 4123400--4123403.cif.	4123400.cif
130623	2015-02-04	cif/ Adding structures of 4123400 via cif-deposit CGI script.	4123400.cif