Crystallography Open Database

Information card for entry 1568352

Preview

Coordinates	1568352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N6 O2 Sn2
Calculated formula	C34 H34 N6 O2 Sn2
SMILES	c1ccc2C3(C)c4cccn4[Sn](n12)([n]1c3cccc1)[O]1CC[O](CC1)[Sn]1(n2cccc2C2(C)c3ccc[n]31)[n]1c2cccc1
Title of publication	Excited state energy landscape of phosphorescent group 14 complexes.
Authors of publication	Sikora, Philipp; Naumann, Robert; Förster, Christoph; Heinze, Katja
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2489 - 2500
a	15.389 ± 0.003 Å
b	8.8015 ± 0.0018 Å
c	23.005 ± 0.009 Å
α	90°
β	101.75 ± 0.03°
γ	90°
Cell volume	3050.6 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
283149 (current)	2023-05-05	cif/ Updating files of 1568352, 1568353 Original log message: Adding full bibliography for 1568352--1568353.cif.	1568352.cif
280678	2023-01-31	cif/ Adding structures of 1568352, 1568353 via cif-deposit CGI script.	1568352.cif