Crystallography Open Database

Information card for entry 7113061

Preview

Coordinates	7113061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 Au Cl N2
Calculated formula	C33 H38 Au Cl N2
SMILES	[Au](Cl)=C1N(C(=C2N1[C@H](Cc1ccccc21)CC(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
Title of publication	Isoquinoline-based chiral monodentate N-heterocyclic carbenes.
Authors of publication	Hirsch-Weil, Dimitri; Abboud, Khalil A.; Hong, Sukwon
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	40
Pages of publication	7525 - 7527
a	12.074 ± 0.005 Å
b	11.168 ± 0.005 Å
c	22.31 ± 0.008 Å
α	90°
β	93.82 ± 0.01°
γ	90°
Cell volume	3002 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0442
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113061.cif
112229	2014-04-30	cif/ Adding structures of 7113061, 7113062 via cif-deposit CGI script.	7113061.cif