Crystallography Open Database

Information card for entry 8104782

Preview

Coordinates	8104782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cl5 Mn N2 O3
Calculated formula	C16 H12 Cl5 Mn N2 O3
SMILES	[Mn]123(Cl)(Oc4c(Cl)cc(Cl)cc4C=[N]2CC[N]3=Cc2c(O1)c(Cl)cc(Cl)c2)[OH2]
Title of publication	The crystal structure of aqua-chlorido-6,6′-((ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(2,4-dichlorophenolato-κ4 N,N′,O,O′)manganese(III), C16H12Cl5MnN2O3
Authors of publication	Liu, Dian; Yu, Guojun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	615 - 617
a	12.3098 ± 0.0005 Å
b	13.1697 ± 0.0005 Å
c	12.4555 ± 0.0006 Å
α	90°
β	117.159 ± 0.001°
γ	90°
Cell volume	1796.61 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
273782 (current)	2022-03-18	cif/ Adding structures of 8104782 via cif-deposit CGI script.	8104782.cif