Crystallography Open Database

Information card for entry 7711874

Preview

Coordinates	7711874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H42 F6 Ir N6 P S2
Calculated formula	C62 H42 F6 Ir N6 P S2
SMILES	[Ir]123([n]4cccc5c4c4[n]2cccc4cc5)(c2c(ccc(N(c4ccccc4)c4ccccc4)c2)c2sc4c([n]12)cccc4)[n]1c(sc2c1cccc2)c1c3cc(N(c2ccccc2)c2ccccc2)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	AIPE-active cationic Ir(III) complexes for efficient detection of 2,4,6-trinitrophenol and oxygen.
Authors of publication	He, Ping; Chen, Yan; Li, Xiao-Na; Yan, Ying-Ying; Liu, Chun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	52
Journal issue	1
Pages of publication	128 - 135
a	12.5282 ± 0.0006 Å
b	29.0665 ± 0.0014 Å
c	15.1236 ± 0.0008 Å
α	90°
β	92.893 ± 0.0017°
γ	90°
Cell volume	5500.3 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
283229 (current)	2023-05-05	cif/ Updating files of 7711874 Original log message: Adding full bibliography for 7711874.cif.	7711874.cif
279711	2022-12-06	cif/ Adding structures of 7711874 via cif-deposit CGI script.	7711874.cif