Crystallography Open Database

Information card for entry 4085640

Preview

Coordinates	4085640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 Au Cl N3
Calculated formula	C38 H43 Au Cl N3
SMILES	[Au](Cl)=C1N2C(=CN1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)C=CC=C2c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Chiral, Sterically Demanding N-Heterocyclic Carbenes Fused into a Heterobiaryl Skeleton: Design, Synthesis, and Structural Analysis
Authors of publication	Espina, Manuela; Rivilla, Ivan; Conde, Ana; Díaz-Requejo, M. Mar; Pérez, Pedro J.; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M.
Journal of publication	Organometallics
Year of publication	2015
Pages of publication	150320082744001
a	32.367 ± 0.003 Å
b	32.367 ± 0.003 Å
c	17.135 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	15546 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0445
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178745 (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 4/08/56.	4085640.cif
134222	2015-03-21	cif/ Adding structures of 4085633, 4085634, 4085635, 4085636, 4085637, 4085638, 4085639, 4085640, 4085641, 4085642 via cif-deposit CGI script.	4085640.cif