Crystallography Open Database

Information card for entry 4003452

Preview

Coordinates	4003452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H180 Br19 N9 Pb3 Zn2
Calculated formula	C81 H180 Br19 N9 Pb3 Zn2
SMILES	Br[Pb]123([Br][Pb]45(Br)([Br][Pb](Br)([Br]1)([Br]24)([Br]35)Br)Br)Br.Br[Zn](Br)([Br-])[Br-].[Zn](Br)(Br)([Br-])[Br-].C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC
Title of publication	Bulk Assemblies of Lead Bromide Trimer Clusters with Geometry-Dependent Photophysical Properties
Authors of publication	Lee, Sujin; Zhou, Chenkun; Neu, Jennifer; Beery, Drake; Arcidiacono, Ashley; Chaaban, Maya; Lin, Haoran; Gaiser, Alyssa; Chen, Banghao; Albrecht-Schmitt, Thomas E.; Siegrist, Theo; Ma, Biwu
Journal of publication	Chemistry of Materials
Year of publication	2019
a	14.9238 ± 0.0003 Å
b	14.9238 ± 0.0003 Å
c	30.6972 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	5920.9 ± 0.2 Å³
Cell temperature	111 K
Ambient diffraction temperature	111 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for all reflections	0.1872
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.0847
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
246201 (current)	2019-12-27	cif/ Adding structures of 4003452 via cif-deposit CGI script.	4003452.cif