Crystallography Open Database

Information card for entry 4113556

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Coordinates	4113556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 O5 Si2
Calculated formula	C41.99 H56 O5 Si2
Title of publication	The Synthesis of a Dicyclopenta[a,e]pentalene via a Molybdenum Hexacarbonyl-Mediated Tandem Allenic Pauson-Khand Reaction1
Authors of publication	Hui Cao; Judith Flippen-Anderson; James M. Cook
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	3230 - 3231
a	14.8936 ± 0.0001 Å
b	19.1116 ± 0.0001 Å
c	16.228 ± 0.0001 Å
α	90°
β	111.94°
γ	90°
Cell volume	4284.61 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0647
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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