Crystallography Open Database

Information card for entry 1547865

Preview

Coordinates	1547865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 Cl3 Ir N3
Calculated formula	C32 H27 Cl3 Ir N3
SMILES	[Ir]12(Cl)([n]3ccccc3c3c1cccc3)(c1ccccc1c1[n]2cccc1)C#[N]c1c(C)cccc1C.ClCCl
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	16.7446 ± 0.0004 Å
b	8.57762 ± 0.00018 Å
c	21.5557 ± 0.0005 Å
α	90°
β	112.277 ± 0.003°
γ	90°
Cell volume	2864.94 ± 0.13 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1547865.cif