Crystallography Open Database

Information card for entry 4114220

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Structure parameters

Formula	C14 H17 Mn N12
Calculated formula	C14 H17 Mn N12
SMILES	[Mn]12([N](Cc3[n]2cccc3)(CC)Cc2[n]1cccc2)(N=N#N)(N=N#N)N=N#N
Title of publication	A High-Frequency and High-Field EPR Study of New Azide and Fluoride Mononuclear Mn(III) Complexes
Authors of publication	Claire Mantel; Alia K. Hassan; Jacques Pécaut; Alain Deronzier; Marie-Noëlle Collomb; Carole Duboc-Toia
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12337 - 12344
a	8.5919 ± 0.0006 Å
b	15.7208 ± 0.0011 Å
c	27.2838 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3685.3 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114220.cif
178913	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114220.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114220.cif
67505	2012-09-27	cif/ Adding structures of 4114220 via cif-deposit CGI script.	4114220.cif