Crystallography Open Database

Information card for entry 4341403

Preview

Coordinates	4341403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H29 Ir N5 O1.5
Calculated formula	C41 H29 Ir N5 O1.5
SMILES	c1cccc2c1O[Ir]13(c4c(cccc4)n4ccc[n]14)(c1c(cccc1)n1ccc[n]31)[N](=C2)c1ccc2c3c1ccc1c3c(ccc1)cc2.O
Title of publication	Tuning the Emission Lifetime in Bis-cyclometalated Iridium(III) Complexes Bearing Iminopyrene Ligands.
Authors of publication	Howarth, Ashlee J.; Davies, David L.; Lelj, Francesco; Wolf, Michael O.; Patrick, Brian O.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141027150422006
a	8.6566 ± 0.0011 Å
b	25 ± 0.004 Å
c	14.566 ± 0.002 Å
α	90 ± 0.005°
β	90.169 ± 0.003°
γ	90 ± 0.005°
Cell volume	3152.3 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4341403.cif
179517	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341403.cif
126012	2014-10-30	cif/ Adding structures of 4341402, 4341403 via cif-deposit CGI script.	4341403.cif