Crystallography Open Database

Information card for entry 4003433

Preview

Coordinates	4003433.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-benzyl-N,N,N-trimethylammonium tetrabromomanganate(II)
Formula	C20 H44 Cl4 Mn N2
Calculated formula	C20 H44 Cl4 Mn N2
SMILES	[Mn](Cl)(Cl)(Cl)Cl.[N+]1(CCCC)(CCCCC1)C.[N+]1(CCCCC1)(CCCC)C
Title of publication	Manganese(II) in Tetrahedral Halide Environment: Factors Governing Bright Green Luminescence
Authors of publication	Morad, Viktoriia; Cherniukh, Ihor; Pöttschacher, Lena; Shynkarenko, Yevhen; Yakunin, Sergii; Kovalenko, Maksym V.
Journal of publication	Chemistry of Materials
Year of publication	2019
a	15.9617 ± 0.0004 Å
b	10.3605 ± 0.0003 Å
c	16.664 ± 0.0004 Å
α	90°
β	110.844 ± 0.003°
γ	90°
Cell volume	2575.39 ± 0.13 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 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	0.0542
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4003433.cif
243737	2019-11-27	cif/ Adding structures of 4003433 via cif-deposit CGI script.	4003433.cif