Crystallography Open Database

Information card for entry 4003435

Preview

Coordinates	4003435.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-benzyl-N,N,N-trimethylammonium tetrachloromanganate(II)
Formula	C20 H32 Cl4 Mn N2
Calculated formula	C20 H32 Cl4 Mn N2
SMILES	[Mn](Cl)(Cl)(Cl)Cl.[Mn](Cl)(Cl)(Cl)Cl.c1c(C[N+](C)(C)C)cccc1.[N+](Cc1ccccc1)(C)(C)C.[N+](Cc1ccccc1)(C)(C)C.C([NH3+])(C)(Cc1ccccc1)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	9.5066 ± 0.0002 Å
b	8.9878 ± 0.0002 Å
c	29.1439 ± 0.0007 Å
α	90°
β	91.006 ± 0.002°
γ	90°
Cell volume	2489.77 ± 0.1 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.2698
Weighted residual factors for all reflections included in the refinement	0.2797
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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	4003435.cif
243739	2019-11-27	cif/ Adding structures of 4003435 via cif-deposit CGI script.	4003435.cif