Crystallography Open Database

Information card for entry 7052727

Preview

Coordinates	7052727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Mn O3
Calculated formula	C13 H15 Mn O3
SMILES	[Mn]1234([C]5(=[C]1(C2[C]3(=[C]4(C5)C)C)C)C)(C#[O])(C#[O])C#[O]
Title of publication	A combined experimental‒theoretical study on the lithiation/electrophilic quench reaction of benzylic position of (η5-tetramethylcyclohexadienyl)-Mn(CO)3
Authors of publication	Rose, Eric; Dubarle-Offner, Julien; Rose-Munch, Françoise; Gérard, Hélène
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2375
a	11.8868 ± 0.001 Å
b	9.2279 ± 0.0009 Å
c	12.5852 ± 0.0007 Å
α	90°
β	108.932 ± 0.007°
γ	90°
Cell volume	1305.8 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180081 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27.	7052727.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052727.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052727.cif
28139	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052727 via cif-deposit CGI script.	7052727.cif