Crystallography Open Database

Information card for entry 4083387

Preview

Coordinates	4083387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Mn O5
Calculated formula	C21 H25 Mn O5
SMILES	[Mn]1234([CH]5=[C]1([CH]2=[C]3(C4[C@@H]5[C@@H]1C(=O)[C@@]2(CC[C@H]1C2(C)C)C)C)OC)(C#[O])(C#[O])C#[O]
Title of publication	Cationic Planar Chiral (η6-Arene)Mn(CO)3+Complexes: Resolution, NMR Study in Chiral-Oriented Solvents, and Applications to the Enantioselective Synthesis of 4-Substituted Cyclohexenones and (η6-Phosphinoarene)Mn(CO)3+Complexes
Authors of publication	Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Pille, Ariane; Lesot, Philippe; Herson, Patrick
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	17
Pages of publication	3876
a	7.3987 ± 0.0011 Å
b	9.934 ± 0.0012 Å
c	13.8457 ± 0.0019 Å
α	90°
β	91.739 ± 0.011°
γ	90°
Cell volume	1017.2 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for all reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0298
Weighted residual factors for all reflections included in the refinement	0.0293
Goodness-of-fit parameter for all reflections included in the refinement	1.0793
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4083387.cif
114522	2014-05-24	cif/ Adding structures of 4083385, 4083386, 4083387, 4083388, 4083389 via cif-deposit CGI script.	4083387.cif