Crystallography Open Database

Information card for entry 4110514

Preview

Coordinates	4110514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32
Calculated formula	C36 H32
SMILES	[C@@]12(C(=C([C@@]3(C(=C([C@]1([C@]23C)C)c1ccccc1)c1ccccc1)C)C)c1ccccc1)c1ccccc1.[C@]12(C(=C([C@]3(C(=C([C@@]1([C@@]23C)C)c1ccccc1)c1ccccc1)C)C)c1ccccc1)c1ccccc1
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	9.7357 ± 0.0019 Å
b	10.937 ± 0.002 Å
c	14.409 ± 0.003 Å
α	72.66 ± 0.03°
β	79.32 ± 0.03°
γ	66.81 ± 0.03°
Cell volume	1342.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178876 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/05.	4110514.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110514.cif
59313	2012-06-05	cif/ Adding structures of 4110514 via cif-deposit CGI script.	4110514.cif