Crystallography Open Database

Information card for entry 1556390

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Structure parameters

Formula	C34 H24 O2
Calculated formula	C34 H24 O2
SMILES	O=C1[C@@H]2[C@]3(C(=CC(=O)[C@H]3[C@H]1C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1[C@H]2[C@@]3(C(=CC(=O)[C@@H]3[C@@H]1C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
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	11.409 ± 0.002 Å
b	8.8005 ± 0.0018 Å
c	24.458 ± 0.005 Å
α	90°
β	102.84 ± 0.03°
γ	90°
Cell volume	2394.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.087
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.217
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.	1556390.cif
244430	2019-11-28	cif/ Adding structures of 1556388, 1556389, 1556390, 1556391, 1556392 via cif-deposit CGI script.	1556390.cif