Crystallography Open Database

Information card for entry 4003031

Preview

Coordinates	4003031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Br4 N2 O2 Pb
Calculated formula	C6 H18 Br4 N2 O2 Pb
SMILES	C(COCCOCC[NH3+])[NH3+].[Pb](Br)Br.[Br-].[Br-]
Title of publication	Optically Modulated Ultra-Broad-Band Warm White Emission in Mn2±Doped (C6H18N2O2)PbBr4 Hybrid Metal Halide Phosphor
Authors of publication	Zhou, Guojun; Jiang, Xingxing; Molokeev, Maxim; Lin, Zheshuai; Zhao, Jing; Wang, Jing; Xia, Zhiguo
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	15
Pages of publication	5788
a	6.1145 ± 0.0001 Å
b	28.731 ± 0.0005 Å
c	8.9259 ± 0.0002 Å
α	90°
β	91.487 ± 0.002°
γ	90°
Cell volume	1567.54 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0239
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273129 (current)	2022-02-23	cif/4 Fixing Z values and formulae	4003031.cif
220450	2019-10-29	cif/ Adding structures of 4003031 via cif-deposit CGI script.	4003031.cif