Crystallography Open Database

Information card for entry 4080683

Preview

Coordinates	4080683.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6 in manuscript
Formula	C36.5 H48.5 Au Cl4.5 N2 O3
Calculated formula	C36.5 H48.5 Au Cl4.5 N2 O3
SMILES	[Au](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)Oc1cc(OC)cc(OC)c1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Gold Phenolate Complexes: Synthesis, Structure, and Reactivity
Authors of publication	Ibrahim, Nada; Vilhelmsen, Mie Højer; Pernpointner, Markus; Rominger, Frank; Hashmi, A. Stephen K.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	9
Pages of publication	2576
a	22.8993 ± 0.0019 Å
b	12.6652 ± 0.001 Å
c	28.032 ± 0.002 Å
α	90°
β	93.814 ± 0.002°
γ	90°
Cell volume	8112 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1003
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4080683.cif
87262	2013-07-14	cif/ Adding structures of 4080678, 4080679, 4080680, 4080681, 4080682, 4080683, 4080684 via cif-deposit CGI script.	4080683.cif