Crystallography Open Database

Information card for entry 4082445

Preview

Coordinates	4082445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H42 N4
Calculated formula	C22 H42 N4
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccccc1.N#N=[N-]
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	9.2834 ± 0.0006 Å
b	14.9787 ± 0.001 Å
c	16.5872 ± 0.0011 Å
α	90°
β	91.748 ± 0.002°
γ	90°
Cell volume	2305.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	4082445.cif
104406	2014-03-11	cif/ Adding structures of 4082438, 4082439, 4082440, 4082441, 4082442, 4082443, 4082444, 4082445 via cif-deposit CGI script.	4082445.cif