Crystallography Open Database

Information card for entry 1546855

Preview

Coordinates	1546855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H31 Ir N10
Calculated formula	C38 H31 Ir N10
SMILES	[Ir]123(n4nnnc4c4[n]1c1c(cc4)cccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.N#CC.N#CC.N#CC
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	10.1798 ± 0.0007 Å
b	21.5492 ± 0.0015 Å
c	15.7661 ± 0.0011 Å
α	90°
β	98.325 ± 0.002°
γ	90°
Cell volume	3422.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0266
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1546855.cif
199959	2017-08-26	cif/ Adding structures of 1546853, 1546854, 1546855 via cif-deposit CGI script.	1546855.cif