Crystallography Open Database

Information card for entry 1552981

Preview

Coordinates	1552981.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{Bis-(2-phenylpyridine)}{4,4-dimethyl-2,2-dipyridylamine} iridium hexafluorophosphate
Formula	C34 H29 F6 Ir N5 P
Calculated formula	C34 H29 F6 Ir N5 P
SMILES	[Ir]123([n]4c(Nc5[n]1ccc(c5)C)cc(cc4)C)([n]1c(c4ccccc34)cccc1)[n]1c(c3c2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Iridium(iii) dipyridylamine complexes: synthesis, characterization and catalytic activities in photoredox reactions
Authors of publication	Sauvageot, Elodie; Marion, Ronan; Sguerra, Fabien; Grimault, Adèle; Daniellou, Richard; Hamel, Matthieu; Gaillard, Sylvain; Renaud, Jean-Luc
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	6
Pages of publication	639
a	13.828 ± 0.003 Å
b	16.821 ± 0.004 Å
c	15.516 ± 0.002 Å
α	90°
β	90.367 ± 0.013°
γ	90°
Cell volume	3609 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
232928 (current)	2019-11-23	cif/ Adding structures of 1552981, 1552982 via cif-deposit CGI script.	1552981.cif