Crystallography Open Database

Information card for entry 4068457

Preview

Coordinates	4068457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Mn O5 S
Calculated formula	C21 H15 Mn O5 S
SMILES	[Mn]1234([cH]5[c]1([c]2([cH]3[cH]4[cH]5c1ccccc1)C(=O)c1sccc1)OC)(C#[O])(C#[O])C#[O]
Title of publication	A Simple Route to Keto-Substituted (η5-Cyclohexadienyl)Mn(CO)3Complexes Using Organomanganese Transmetalation: Structural and Theoretical Characterizations
Authors of publication	Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Chavarot-Kerlidou, Murielle; Gérard, Hélène
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	925
a	9.8801 ± 0.0013 Å
b	15.8666 ± 0.0015 Å
c	12.4541 ± 0.0009 Å
α	90°
β	98.608 ± 0.008°
γ	90°
Cell volume	1930.4 ± 0.3 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for all reflections	0.0705
Weighted residual factors for significantly intense reflections	0.0294
Weighted residual factors for all reflections included in the refinement	0.0294
Goodness-of-fit parameter for all reflections included in the refinement	1.1517
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.	4068457.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068457.cif
39775	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068457 via cif-deposit CGI script.	4068457.cif