Crystallography Open Database

Information card for entry 2312540

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Coordinates	2312540.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dicarbonyl[η^5^-1-bromo-2-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese cyclohexane 0.75-solvate
Formula	C56.5 H51 Br2 Mn2 O4 P2 S2
Calculated formula	C56.5 H51 Br2 Mn2 O4 P2 S2
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	10.3309 ± 0.0005 Å
b	10.7727 ± 0.0005 Å
c	13.0821 ± 0.0006 Å
α	87.692 ± 0.002°
β	82.138 ± 0.002°
γ	62.507 ± 0.002°
Cell volume	1278.93 ± 0.11 Å³
Cell temperature	108 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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