Crystallography Open Database

Information card for entry 4003451

Preview

Coordinates	4003451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H120 Br12 N6 Pb3
Calculated formula	C54 H120 Br12 N6 Pb3
SMILES	Br[Pb]12(Br)(Br)[Br][Pb]([Br]1)([Br]2)([Br]1)([Br]2)[Br][Pb]12(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
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	17.3118 ± 0.0007 Å
b	17.3118 ± 0.0007 Å
c	21.7019 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	5632.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for all reflections	0.0596
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.0487
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
246200 (current)	2019-12-27	cif/ Adding structures of 4003451 via cif-deposit CGI script.	4003451.cif