Crystallography Open Database

Information card for entry 4085637

Preview

Coordinates	4085637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H50 Ag2 Cl6 F12 N6
Calculated formula	C64 H50 Ag2 Cl6 F12 N6
SMILES	[Ag]1([Cl][Ag]([Cl]1)=c1n2c(cn1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc2c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=c1n2c(cn1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc2c1cc(cc(c1)C(F)(F)F)C(F)(F)F.ClCCl.ClCCl
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	11.4803 ± 0.0005 Å
b	12.0702 ± 0.0006 Å
c	13.5796 ± 0.0006 Å
α	70.31 ± 0.002°
β	82.594 ± 0.002°
γ	63.025 ± 0.002°
Cell volume	1578.3 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4085637.cif
134222	2015-03-21	cif/ Adding structures of 4085633, 4085634, 4085635, 4085636, 4085637, 4085638, 4085639, 4085640, 4085641, 4085642 via cif-deposit CGI script.	4085637.cif