Crystallography Open Database

Information card for entry 8106734

Preview

Coordinates	8106734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Mn N3 O8
Calculated formula	C46 H38 Mn N3 O8
SMILES	c12ccc3ccccc3c1C=[N]1c3c(c4ccccc4oc3=O)O[Mn]341([N](=Cc1c5c(ccc1O3)cccc5)c1c(=O)oc3ccccc3c1O4)O2.CC[NH+](CC)CC
Title of publication	Crystal structure of triethylammonium bis{3-(((3-oxidonaphthalen-1-yl)methylene)amino)-2-oxo-2H-chromen-4-olato-κ3 O,N,O′}manganese(III), C46H38MnN3O8
Authors of publication	Li, Jing; Jia, Hao-Ran; Sun, Yin-Xia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	961 - 963
a	8.9705 ± 0.0006 Å
b	12.0309 ± 0.0008 Å
c	18.4209 ± 0.0013 Å
α	96.303 ± 0.002°
β	103.884 ± 0.002°
γ	101.636 ± 0.002°
Cell volume	1864 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
280837 (current)	2023-02-09	cif/ Adding structures of 8106734 via cif-deposit CGI script.	8106734.cif