Crystallography Open Database

Information card for entry 7023240

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Structure parameters

Formula	C50 H45 F6 Ir N4 O4.5 P
Calculated formula	C50 H45 F6 Ir N4 O4.5 P
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	31.7884 ± 0.0009 Å
b	16.8473 ± 0.0005 Å
c	18.0766 ± 0.0004 Å
α	90°
β	94.354 ± 0.002°
γ	90°
Cell volume	9653 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1146
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7023240.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7023240.cif
90477	2013-11-17	cif/ Adding structures of 7023240, 7023241 via cif-deposit CGI script.	7023240.cif