Crystallography Open Database

Information card for entry 1507408

Preview

Coordinates	1507408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 Cl4 N4 Pd2
Calculated formula	C54 H76 Cl4 N4 Pd2
SMILES	[Pd]1([Cl][Pd](Cl)([Cl]1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)=C1N(CCN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Borylation of aryldiazonium ions with N-heterocyclic carbene-palladium catalysts formed without added base.
Authors of publication	Ma, Yudao; Song, Chun; Jiang, Wei; Xue, Guoping; Cannon, John F.; Wang, Xiaomei; Andrus, Merritt B.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	24
Pages of publication	4635 - 4638
a	15.94 ± 0.0018 Å
b	15.94 ± 0.0018 Å
c	26.756 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6798.3 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507408.cif
131991	2015-02-18	cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '&#x0000%' repetitions from 38 CIFs in 1/50/.	1507408.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507408.cif
53898	2012-04-20	cif/ Adding structures of 1507408 via cif-deposit CGI script.	1507408.cif