Crystallography Open Database

Information card for entry 4002854

Preview

Coordinates	4002854.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'tetrakis(butane-1,4-bis(dimethylsulfonium)) octadecabromopentaplumbate dimethylformamide dimethylsulfoxide solvate'
Formula	C36.71 H92.71 Br18 N0.71 O2 Pb5 S9.29
Calculated formula	C36.71 H92.71 Br18 N0.71 O2 Pb5 S9.29
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	10.5009 ± 0.0005 Å
b	11.9576 ± 0.0005 Å
c	17.2362 ± 0.0007 Å
α	80.684 ± 0.002°
β	76.252 ± 0.002°
γ	88.259 ± 0.002°
Cell volume	2074.47 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.6888 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201596 (current)	2017-10-04	cif/ Adding structures of 4002854 via cif-deposit CGI script.	4002854.cif