Crystallography Open Database

Information card for entry 4080681

Preview

Coordinates	4080681.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4 in manuscript
Formula	C34 H40 Au Br2 Cl3 N2 O
Calculated formula	C34 H40 Au Br2 Cl3 N2 O
SMILES	[Au](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)Oc1cc(cc(c1)Br)Br.ClC(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	12.1367 ± 0.0013 Å
b	12.5252 ± 0.0013 Å
c	13.7251 ± 0.0015 Å
α	70.042 ± 0.002°
β	83.825 ± 0.002°
γ	72.231 ± 0.002°
Cell volume	1867.5 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4080681.cif
87262	2013-07-14	cif/ Adding structures of 4080678, 4080679, 4080680, 4080681, 4080682, 4080683, 4080684 via cif-deposit CGI script.	4080681.cif