Crystallography Open Database

Information card for entry 4080678

Preview

Coordinates	4080678.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1 in manuscript
Formula	C29 H33 Au N2 O3
Calculated formula	C29 H33 Au N2 O3
SMILES	[Au](Oc1cc(cc(c1)OC)OC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	8.5084 ± 0.0001 Å
b	14.5398 ± 0.0002 Å
c	22.3966 ± 0.0004 Å
α	90°
β	90.662 ± 0.001°
γ	90°
Cell volume	2770.51 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178695 (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 4/08/06.	4080678.cif
87262	2013-07-14	cif/ Adding structures of 4080678, 4080679, 4080680, 4080681, 4080682, 4080683, 4080684 via cif-deposit CGI script.	4080678.cif