Crystallography Open Database

Information card for entry 4109319

Preview

Structure parameters

Formula	C34 H36 Cl2 Mn2 N4 O14
Calculated formula	C34 H36 Cl2 Mn2 N4 O14
SMILES	c12ccccc1C=[N]1CCC[N]3=Cc4c(cccc4)O[Mn]413([OH2])[O]2[Mn]123([N](=Cc5c(cccc5)[O]42)CCC[N]1=Cc1c(cccc1)O3)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	One-Dimensional Supramolecular Organization of Single-Molecule Magnets
Authors of publication	Lollita Lecren; Wolfgang Wernsdorfer; Yang-Guang Li; Alessandro Vindigni; Hitoshi Miyasaka; Rodolphe Clérac
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5045 - 5051
a	19.89 ± 0.004 Å
b	13.46 ± 0.003 Å
c	14.7 ± 0.003 Å
α	90°
β	110.69 ± 0.03°
γ	90°
Cell volume	3681.7 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109319.cif
178839	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109319.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109319.cif
58085	2012-05-25	cif/ Adding structures of 4109319 via cif-deposit CGI script.	4109319.cif