Crystallography Open Database

Information card for entry 7052717

Preview

Coordinates	7052717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 Mn O4 P S
Calculated formula	C32 H23 Mn O4 P S
SMILES	[Mn]1234([C]5(=[C]1(P(c1ccccc1)c1ccccc1)C2[C]3(OC)=[CH]4C5c1ccccc1)c1sccc1)(C#[O])(C#[O])C#[O]
Title of publication	Phosphino-substituted (η5-cyclohexadienyl)tricarbonylmanganese complexes: synthesis and structure
Authors of publication	Rose-Munch, Françoise; Cetiner, Derya; Chavarot-Kerlidou, Murielle; Rose, Eric
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2004
a	23.588 ± 0.004 Å
b	9.1363 ± 0.0009 Å
c	13.1639 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2836.9 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	7052717.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052717.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052717.cif
28134	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052717 via cif-deposit CGI script.	7052717.cif