Crystallography Open Database

Information card for entry 4112039

4112038 << 4112039 >> 4112040

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Coordinates	4112039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H35 F3 O7 Ru S
Calculated formula	C26 H35 F3 O7 Ru S
Title of publication	Unprecedented Coordination Modes and Demetalation Pathways for Unbridged Polyenyl Ligands. Ruthenium η1,η4-Cycloheptadienyl Complexes from Allyl/Alkyne Cycloaddition
Authors of publication	Christina M. Older; Robert McDonald; Jeffrey M. Stryker
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14202 - 14203
a	18.539 ± 0.002 Å
b	17.513 ± 0.0019 Å
c	16.6622 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5409.8 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.365
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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