Crystallography Open Database

Information card for entry 1547864

Preview

Coordinates	1547864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H38 F3 Ir N4 O3 S
Calculated formula	C43 H38 F3 Ir N4 O3 S
SMILES	[Ir]12([n]3ccccc3c3ccccc13)([n]1c(c3c2cccc3)cccc1)(C#[N]c1c(cc(cc1C)C)C)C#[N]c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Iridium(III)-catalysed cross-linking of polysiloxanes leading to the thermally resistant luminescent silicone rubbers
Authors of publication	Islamova, Regina M. M; Dobrynin, Mikhail V.; Vlasov, Andrey V.; Eremina, Anzhelika A.; Kinzhalov, Mikhail A.; Kolesnikov, Ilya E.; Zolotarev, Andrei; Masloborodova, Eleonora A.; Luzyanin, Konstantin
Journal of publication	Catalysis Science & Technology
Year of publication	2017
a	9.7977 ± 0.0002 Å
b	32.2237 ± 0.0006 Å
c	12.8805 ± 0.0003 Å
α	90°
β	110.07 ± 0.003°
γ	90°
Cell volume	3819.66 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
202505 (current)	2017-11-02	cif/ Adding structures of 1547864, 1547865, 1547866 via cif-deposit CGI script.	1547864.cif