Crystallography Open Database

Information card for entry 2312536

Preview

Coordinates	2312536.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dicarbonyl[η^5^-1-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese
Formula	C26 H22 Mn O2 P S
Calculated formula	C26 H22 Mn O2 P S
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Mn]2345(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)SC
Title of publication	Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].
Authors of publication	Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	8
a	7.7281 ± 0.0003 Å
b	16.8523 ± 0.0006 Å
c	18.0339 ± 0.0007 Å
α	90°
β	96.696 ± 0.001°
γ	90°
Cell volume	2332.65 ± 0.15 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
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	0.0344
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
293324 (current)	2024-07-09	cif/ Adding structures of 2312536, 2312537, 2312538, 2312539, 2312540 via cif-deposit CGI script.	2312536.cif