Crystallography Open Database

Information card for entry 4082443

Preview

Coordinates	4082443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H70 O5 P2 Pd
Calculated formula	C68 H70 O5 P2 Pd
Title of publication	The Challenge of Palladium-Catalyzed Aromatic Azidocarbonylation: From Mechanistic and Catalyst Deactivation Studies to a Highly Efficient Process
Authors of publication	Miloserdov, Fedor M.; McMullin, Claire L.; Belmonte, Marta Mart\?ínez; Benet-Buchholz, Jordi; Bakhmutov, Vladimir I.; Macgregor, Stuart A.; Grushin, Vladimir V.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	736
a	11.1638 ± 0.0009 Å
b	13.1804 ± 0.0011 Å
c	19.4932 ± 0.0018 Å
α	85.808 ± 0.003°
β	89.944 ± 0.003°
γ	77.076 ± 0.003°
Cell volume	2787.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178713 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24.	4082443.cif
104406	2014-03-11	cif/ Adding structures of 4082438, 4082439, 4082440, 4082441, 4082442, 4082443, 4082444, 4082445 via cif-deposit CGI script.	4082443.cif