Crystallography Open Database

Information card for entry 4068539

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Coordinates	4068539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Mn
Calculated formula	C18 H26 Mn
SMILES	C(C)([c]12[cH]3[Mn]4567891([c]1([cH]4[cH]5[cH]7[cH]91)C(C)(C)C)[cH]3[cH]6[cH]28)(C)C
Title of publication	Spin Equilibria in Monomeric Manganocenes: Solid-State Magnetic and EXAFS Studies
Authors of publication	Walter, Marc D.; Sofield, Chadwick D.; Booth, Corwin H.; Andersen, Richard A.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2005
a	6.1011 ± 0.0009 Å
b	11.1405 ± 0.0016 Å
c	11.5594 ± 0.0016 Å
α	90°
β	94.922 ± 0.002°
γ	90°
Cell volume	782.79 ± 0.19 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	3
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	0.0467
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178575 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85.	4068539.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068539.cif
39849	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068539, 4068540, 4068541, 4068542, 4068543 via cif-deposit CGI script.	4068539.cif