Crystallography Open Database

Information card for entry 1552982

Preview

Coordinates	1552982.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{Bis-(1-phenylpyrazole)}{4,4-dimethyl-2,2-dipyridylamine} iridium hexafluorophosphate
Formula	C30 H27 F6 Ir N7 P
Calculated formula	C30 H27 F6 Ir N7 P
SMILES	[Ir]123([n]4ccc(cc4Nc4[n]1ccc(c4)C)C)([n]1n(c4c2cccc4)ccc1)[n]1n(c2c3cccc2)ccc1.[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	9.3281 ± 0.0006 Å
b	15.4516 ± 0.001 Å
c	23.6282 ± 0.0017 Å
α	90°
β	92.742 ± 0.003°
γ	90°
Cell volume	3401.7 ± 0.4 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	0.0405
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1552982.cif