Crystallography Open Database

Information card for entry 7043663

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Structure parameters

Formula	C22 H28 Cl Mn N4 O2
Calculated formula	C22 H28 Cl Mn N4 O2
SMILES	c12ccccc1C=[N]1CCC[NH]3[Mn]451(O2)[N](=Cc1c(cccc1)O5)CCC[NH]4CC3.[Cl-]
Title of publication	The molecular and supramolecular aspects in mononuclear manganese(III) Schiff-base spin crossover complexes
Authors of publication	Wang, Shi; Li, Ya-Juan; Ju, Fei-Fei; Xu, Wu-Tan; Kagesawa, Koichi; Li, Yong-hua; Yamashita, Masahiro; Huang, Wei
Journal of publication	Dalton Trans.
Year of publication	2017
a	7.5805 ± 0.001 Å
b	16.0064 ± 0.0019 Å
c	17.325 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2102.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.418
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043663.cif
198775	2017-07-18	cif/ Adding structures of 7043660, 7043661, 7043662, 7043663, 7043664, 7043665, 7043666, 7043667, 7043668, 7043669 via cif-deposit CGI script.	7043663.cif