Crystallography Open Database

Information card for entry 4114219

Preview

Coordinates	4114219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 F3 Mn N3 O
Calculated formula	C14 H19 F3 Mn N3 O
SMILES	[Mn]12(F)(F)(F)[N](Cc3[n]2cccc3)(CC)Cc2[n]1cccc2.O
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	8.705 ± 0.0015 Å
b	13.351 ± 0.002 Å
c	13.484 ± 0.002 Å
α	87.207 ± 0.003°
β	84.974 ± 0.003°
γ	81.127 ± 0.003°
Cell volume	1541.4 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
178913 (current)	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.	4114219.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114219.cif
67504	2012-09-27	cif/ Adding structures of 4114219 via cif-deposit CGI script.	4114219.cif