Crystallography Open Database

Information card for entry 1546854

Preview

Coordinates	1546854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Cl4 F10 Ir N7 P
Calculated formula	C31 H23 Cl4 F10 Ir N7 P
SMILES	[Ir]123([n]4nn(nc4c4cccc[n]14)C)([n]1ccccc1c1c2cc(cc1F)F)[n]1ccccc1c1c3cc(cc1F)F.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
Title of publication	Methylation of Ir( <scp>iii</scp> )-tetrazolato complexes: an effective route to modulate the emission outputs and to switch to antimicrobial properties
Authors of publication	Fiorini, Valentina; Zanoni, Ilaria; Zacchini, Stefano; Costa, Anna Luisa; Hochkoeppler, Alejandro; Zanotti, Valerio; Ranieri, Anna Maria; Massi, Massimiliano; Stefan, Alessandra; Stagni, Stefano
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	36
Pages of publication	12328 - 12338
a	16.992 ± 0.003 Å
b	11.9864 ± 0.0019 Å
c	17.811 ± 0.003 Å
α	90°
β	96.203 ± 0.003°
γ	90°
Cell volume	3606.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1056
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2325
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546854.cif
199959	2017-08-26	cif/ Adding structures of 1546853, 1546854, 1546855 via cif-deposit CGI script.	1546854.cif