Crystallography Open Database

Information card for entry 1546146

Preview

Structure parameters

Formula	C21 H20 Cl2 Mn N3 O2 S
Calculated formula	C21 H20 Cl2 Mn N3 O2 S
SMILES	c12ccc(cc1C=[N]1C(C)(C)C(C)(C)[N]3=Cc4cc(ccc4O[Mn]13(N=C=S)O2)Cl)Cl
Title of publication	Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers
Authors of publication	Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
a	7.8995 ± 0.0004 Å
b	19.6273 ± 0.0011 Å
c	14.075 ± 0.0008 Å
α	90°
β	103.223 ± 0.001°
γ	90°
Cell volume	2124.4 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.0734
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546146.cif
197090	2017-06-01	cif/ Adding structures of 1546146 via cif-deposit CGI script.	1546146.cif