Crystallography Open Database

Information card for entry 4002856

Preview

Coordinates	4002856.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(butane-1,4-bis(dimethylsulfonium)) dodecabromotriplumbate
Formula	C24 H60 Br12 Pb3 S6
Calculated formula	C24 H60 Br12 Pb3 S6
SMILES	[Pb]1234([Br][Pb]([Br]1)([Br]2)(Br)(Br)Br)[Br][Pb](Br)([Br]3)(Br)([Br]4)Br.[S+](CCCC[S+](C)C)(C)C.[S+](CCCC[S+](C)C)(C)C.[S+](CCCC[S+](C)C)(C)C
Title of publication	Broadband Emission with a Massive Stokes Shift from Sulfonium Pb‒Br Hybrids
Authors of publication	Smith, Matthew D.; Watson, Brian L.; Dauskardt, Reinhold H.; Karunadasa, Hemamala I.
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	17
Pages of publication	7083
a	22.1968 ± 0.0011 Å
b	11.207 ± 0.0006 Å
c	21.0031 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5224.7 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201598 (current)	2017-10-04	cif/ Adding structures of 4002856 via cif-deposit CGI script.	4002856.cif