Crystallography Open Database

Information card for entry 1556388

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Structure parameters

Formula	C40 H40
Calculated formula	C40 H40
SMILES	[C@]12([C@]3(C(=C([C@@]1(C(=C([C@@]23c1ccccc1)c1ccccc1)CC)CC)c1ccccc1)c1ccccc1)CC)CC.[C@@]12([C@@]3(C(=C([C@]1(C(=C([C@]23c1ccccc1)c1ccccc1)CC)CC)c1ccccc1)c1ccccc1)CC)CC
Title of publication	Synthesis of semibullvalene derivatives via Co2(CO)8-mediated cyclodimerization of 1,4-dilithio-1,3-butadienes
Authors of publication	Zhang, Shaoguang; Zhan, Ming; Wang, Qifeng; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	130
a	9.129 ± 0.0018 Å
b	12.58 ± 0.003 Å
c	15.035 ± 0.003 Å
α	81.14 ± 0.03°
β	73.69 ± 0.03°
γ	70.31 ± 0.03°
Cell volume	1556.9 ± 0.7 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	0.1273
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556388.cif
244430	2019-11-28	cif/ Adding structures of 1556388, 1556389, 1556390, 1556391, 1556392 via cif-deposit CGI script.	1556388.cif