Crystallography Open Database

Information card for entry 1561516

Preview

Coordinates	1561516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H78 N4 O4 Pt2
Calculated formula	C66 H78 N4 O4 Pt2
SMILES	[Pt]123Oc4cccc5C(c6c([n]1c(cc6)c1c3c(cc(c1)C(C)(C)C)c1cc3[n]([Pt]67Oc8cccc9C(c%10c([n]6c(cc%10)c6cc(cc3c76)C(C)(C)C)c89)(CCCC)CCCC)c[n]21)c45)(CCCC)CCCC.OC.OC
Title of publication	Exceptionally fast radiative decay of a dinuclear platinum complex through thermally activated delayed fluorescence.
Authors of publication	Pander, Piotr; Daniels, Ruth; Zaytsev, Andrey V.; Horn, Ashleigh; Sil, Amit; Penfold, Thomas J.; Williams, J. A. Gareth; Kozhevnikov, Valery N.; Dias, Fernando B.
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	17
Pages of publication	6172 - 6180
a	13.3643 ± 0.0014 Å
b	21.517 ± 0.002 Å
c	20.834 ± 0.002 Å
α	90°
β	94.905 ± 0.003°
γ	90°
Cell volume	5969.1 ± 1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.1811
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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

Version history

Revision	Date	Message	Files
265909 (current)	2021-06-05	cif/ Updating files of 1561516 Original log message: Adding full bibliography for 1561516.cif.	1561516.cif
263927	2021-04-07	cif/ Adding structures of 1561516 via cif-deposit CGI script.	1561516.cif