Crystallography Open Database

Information card for entry 4345198

Preview

Coordinates	4345198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 F3 Ir N2 O5 Pt S
Calculated formula	C30 H27 F3 Ir N2 O5 Pt S
SMILES	[Pt]12(c3c(c4[n]1cccc4)cccc3)O[c]13[c]4([Ir]56789%10%111([cH]4[cH]5[cH]6[cH]37)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)O2.S(=O)(=O)([O-])C(F)(F)F.N#CC
Title of publication	Luminescent Cyclometalated Platinum Complexes with π-Bonded Catecholate Organometallic Ligands.
Authors of publication	Moussa, Jamal; Loch, Aruny; Chamoreau, Lise-Marie; Degli Esposti, Alessandra; Bandini, Elisa; Barbieri, Andrea; Amouri, Hani
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	2050 - 2059
a	16.2212 ± 0.0003 Å
b	8.4377 ± 0.0002 Å
c	22.4227 ± 0.0004 Å
α	90°
β	94.827 ± 0.001°
γ	90°
Cell volume	3058.1 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
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	0.0656
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
193411 (current)	2017-03-04	cif/ Updating files of 4345198 Original log message: Adding full bibliography for 4345198.cif.	4345198.cif
191988	2017-02-11	cif/ Adding structures of 4345198 via cif-deposit CGI script.	4345198.cif