Crystallography Open Database

Information card for entry 7041272

Preview

Coordinates	7041272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H22 F4 Ir N5
Calculated formula	C38 H22 F4 Ir N5
SMILES	[Ir]123([n]4ccccc4c4c2cc(F)cc4F)([n]2ccccc2c2c3cc(F)cc2F)[n]2c3ccccc3ccc2c2nc3ccccc3n12
Title of publication	Cyclometalated Ir(iii) complexes containing quinoline-benzimidazole-based N^N ancillary ligands: structural and luminescence modulation by varying the substituent groups or the protonation/deprotonation state of imidazole units.
Authors of publication	Gong, Dan-Ping; Gao, Tai-Bao; Cao, Deng-Ke; Ward, Michael D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	46
Journal issue	1
Pages of publication	275 - 286
a	14.8815 ± 0.0009 Å
b	18.387 ± 0.0011 Å
c	22.3395 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6112.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
191672 (current)	2017-02-04	cif/ Updating files of 7041269, 7041270, 7041271, 7041272 Original log message: Adding full bibliography for 7041269--7041272.cif.	7041272.cif
188762	2016-11-30	cif/ Adding structures of 7041269, 7041270, 7041271, 7041272 via cif-deposit CGI script.	7041272.cif