Crystallography Open Database

Information card for entry 4110513

Preview

Coordinates	4110513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H56
Calculated formula	C32 H56
SMILES	C12(C3(C(=C(C1(C(=C(C23CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC
Title of publication	Metal-Mediated Efficient Synthesis, Structural Characterization, and Skeletal Rearrangement of Octasubstituted Semibullvalenes
Authors of publication	Chao Wang; Jian Yuan; Guotao Li; Zitao Wang; Shiwei Zhang; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4564 - 4565
a	35.708 ± 0.007 Å
b	19.298 ± 0.004 Å
c	21.697 ± 0.004 Å
α	90°
β	122.34 ± 0.03°
γ	90°
Cell volume	12632 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1496
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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