Crystallography Open Database

Information card for entry 7041270

Preview

Coordinates	7041270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H27 F10 Ir N5 O P
Calculated formula	C39 H25 F10 Ir N5 O P
SMILES	[Ir]123([n]4ccccc4c4c1cc(F)cc4F)([n]1ccccc1c1c2cc(F)cc1F)[n]1c(n(c2ccccc12)C)c1ccc2ccccc2[n]31.[P](F)(F)(F)(F)(F)[F-].O
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	8.7354 ± 0.0008 Å
b	25.433 ± 0.002 Å
c	17.5961 ± 0.0016 Å
α	90°
β	90.296 ± 0.003°
γ	90°
Cell volume	3909.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0935
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	7041270.cif
188762	2016-11-30	cif/ Adding structures of 7041269, 7041270, 7041271, 7041272 via cif-deposit CGI script.	7041270.cif