Crystallography Open Database

Information card for entry 1567969

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Coordinates	1567969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 I N4 Pt
Calculated formula	C18 H17 I N4 Pt
SMILES	c1ccnc2c3cc(cc4c3[Pt](I)([n]12)[n]1c4nccc1)C(C)(C)C
Title of publication	Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X
Authors of publication	Salthouse, Rebecca J.; Pander, Piotr; Yufit, Dmitry S.; Dias, Fernando B.; Williams, J. A. Gareth
Journal of publication	Chemical Science
Year of publication	2022
a	10.8783 ± 0.0003 Å
b	6.7723 ± 0.0002 Å
c	12.3368 ± 0.0003 Å
α	90°
β	108.519 ± 0.001°
γ	90°
Cell volume	861.8 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.203
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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