Crystallography Open Database

Information card for entry 7018551

Preview

Coordinates	7018551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44 B Ir N4
Calculated formula	C48 H44 B Ir N4
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12ccccc1c1[n](cccc1)[Ir]132([NH2]CC[NH2]1)c1ccccc1c1cccc[n]31
Title of publication	Tuning solid state luminescent properties in a hydrogen bonding-directed supramolecular assembly of bis-cyclometalated iridium(iii) ethylenediamine complexes.
Authors of publication	Talarico, Anna Maria; Szerb, Elisabeta Ildyko; Mastropietro, Teresa F.; Aiello, Iolinda; Crispini, Alessandra; Ghedini, Mauro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	16
Pages of publication	4919 - 4926
a	10.212 ± 0.005 Å
b	26.279 ± 0.011 Å
c	14.334 ± 0.006 Å
α	90°
β	95.113 ± 0.011°
γ	90°
Cell volume	3831 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
179889 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/85.	7018551.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018551.cif
52131	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7018546, 7018547, 7018548, 7018549, 7018550, 7018551 via cif-deposit CGI script.	7018551.cif