Crystallography Open Database

Information card for entry 4515188

Preview

Coordinates	4515188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 Br4 N8 Pb
Calculated formula	C26 H38 Br4 N8 Pb
SMILES	[Pb](Br)(Br)([Br-])[Br-].[N+]12(Cc3ccccc3)CN3CN(C1)CN(C2)C3.N12C[N+]3(Cc4ccccc4)CN(C1)CN(C3)C2
Title of publication	Bulk Assembly of Zero-Dimensional Organic Lead Bromide Hybrid with Efficient Blue Emission
Authors of publication	Lin, Haoran; Zhou, Chenkun; Chaaban, Maya; Xu, Liang-Jin; Zhou, Yan; Neu, Jennifer; Worku, Michael; Berkwits, Ella; He, Qingquan; Lee, Sujin; Lin, Xinsong; Siegrist, Theo; Du, Mao-Hua; Ma, Biwu
Journal of publication	ACS Materials Letters
Year of publication	2019
Pages of publication	594
a	8.9526 ± 0.0003 Å
b	16.0859 ± 0.0005 Å
c	21.5605 ± 0.0008 Å
α	90°
β	90.488 ± 0.004°
γ	90°
Cell volume	3104.83 ± 0.18 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220290 (current)	2019-10-28	cif/ Adding structures of 4515188 via cif-deposit CGI script.	4515188.cif