Crystallography Open Database

Information card for entry 7056666

Preview

Coordinates	7056666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H61 B Ir N2 O3 P
Calculated formula	C54 H61 B Ir N2 O3 P
SMILES	[Ir]12345([N](/N=C/c6ccccc6)=Cc6c1cccc6)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[P](OCC)(OCC)OCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Preparation of metalated azine complexes of iridium(iii)
Authors of publication	Albertin, Gabriele; Antoniutti, Stefano; Bortoluzzi, Marco; Castro, Jesús; Sibilla, Francesca; Trave, Enrico
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	21
Pages of publication	12976 - 12988
a	13.9894 ± 0.0006 Å
b	17.6752 ± 0.0007 Å
c	19.1128 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4725.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.0398
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056666.cif
201880	2017-10-10	cif/ Adding structures of 7056666 via cif-deposit CGI script.	7056666.cif