Crystallography Open Database

Information card for entry 7023241

Preview

Coordinates	7023241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H57 F6 Ir N5 O5 P
Calculated formula	C66 H57 F6 Ir N5 O5 P
SMILES	c12ccccc1c1cc(c3ccccc3[n]1[Ir]132(c2ccccc2c2cc(c4ccccc4[n]12)C(=O)OCC)[n]1ccc(c2c1c1c(cc2)c(cc[n]31)c1ccccc1)c1ccccc1)C(=O)OCC.CCOCC.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cyclometalated cinchophen ligands on iridium(III): towards water-soluble complexes with visible luminescence.
Authors of publication	Smith, Rebecca A.; Stokes, Emily C.; Langdon-Jones, Emily E; Platts, James A.; Kariuki, Benson M.; Hallett, Andrew J.; Pope, Simon J. A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	28
Pages of publication	10347 - 10357
a	15.3862 ± 0.0003 Å
b	20.0202 ± 0.0004 Å
c	19.0094 ± 0.0003 Å
α	90°
β	96.393 ± 0.001°
γ	90°
Cell volume	5819.14 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
179937 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/32.	7023241.cif
90477	2013-11-17	cif/ Adding structures of 7023240, 7023241 via cif-deposit CGI script.	7023241.cif