Crystallography Open Database

Information card for entry 2018719

2018718 << 2018719 >> 2018720

Preview

Coordinates	2018719.cif
Structure factors	2018719.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	carbonyl(3-oxopenta-1,4-diene-1,5,-diyl)[tris(3,5-dimethyl-1<i>H</i>- pyrazol-1-yl-κ<i>N</i>^2^)methane]iridium(III) trifluoromethanesulfonate
Formula	C23 H26 F3 Ir N6 O5 S
Calculated formula	C23 H26 F3 Ir N6 O5 S
SMILES	[Ir]123([n]4n(C(n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C#[O])C=CC(=O)C=C3.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Carbonyl‒carbonyl and carbonyl‒π interactions as directing motifs in the supramolecular structure of carbonyl(3-oxopenta-1,4-diene-1,5-diyl)[tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]iridium(III) trifluoromethanesulfonate
Authors of publication	Hernández-Juárez, Martín; Salazar-Pereda, Veronica; Padilla-Martínez, Itzia I.; García-Báez, Efrén V.
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m367 - m369
a	13.1441 ± 0.0003 Å
b	16.2686 ± 0.0002 Å
c	14.0631 ± 0.0003 Å
α	90°
β	115.506 ± 0.003°
γ	90°
Cell volume	2714.12 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0515
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180856 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87.	2018719.cif 2018719.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018719.cif 2018719.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018719.cif 2018719.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018719.cif 2018719.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2018719.cif 2018719.hkl
71248	2013-01-18	cif/ Adding structures of 2018719 via cif-deposit CGI script.	2018719.cif