Crystallography Open Database

Information card for entry 1503251

Preview

Coordinates	1503251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Au Cl N2
Calculated formula	C33 H40 Au Cl N2
SMILES	[Au](Cl)=C(N(c1ccccc1)C12CC3CC(C1)CC(C2)C3)N(c1ccccc1)C12CC3CC(C1)CC(C2)C3
Title of publication	Novel acyclic diaminocarbene ligands with increased steric demand and their application in gold catalysis.
Authors of publication	Seo, Hwimin; Roberts, Benjamin P.; Abboud, Khalil A.; Merz, Jr, Kenneth M; Hong, Sukwon
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4860 - 4863
a	10.5907 ± 0.0004 Å
b	10.5907 ± 0.0004 Å
c	23.7251 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2661.08 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0118
Residual factor for significantly intense reflections	0.0112
Weighted residual factors for significantly intense reflections	0.0282
Weighted residual factors for all reflections included in the refinement	0.0283
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	1503251.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503251.cif
37129	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503250, 1503251, 1503252 via cif-deposit CGI script.	1503251.cif