Crystallography Open Database

Information card for entry 4111095

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Coordinates	4111095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H80 F3 Fe O3 P5 S
Calculated formula	C87 H80 F3 Fe O3 P5 S
Title of publication	A Synthetic Cycle for the Ruthenium-Promoted Formation of 1H-Phosphindoles from Phosphaalkynes
Authors of publication	Joseph G. Cordaro; Daniel Stein; Hansjörg Grützmacher
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14962 - 14971
a	13.9005 ± 0.0005 Å
b	16.8027 ± 0.0007 Å
c	17.0142 ± 0.0007 Å
α	83.666 ± 0.001°
β	69.925 ± 0.001°
γ	84.126 ± 0.001°
Cell volume	3700.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0716
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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