Crystallography Open Database

Information card for entry 1556392

Preview

Coordinates	1556392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36
Calculated formula	C40 H36
SMILES	C1(=C(C2=C(C(=C(C3=C1CCCC3)c1ccccc1)c1ccccc1)CCCC2)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	12.6639 ± 0.0004 Å
b	16.9311 ± 0.0006 Å
c	13.604 ± 0.0004 Å
α	90°
β	92.886 ± 0.003°
γ	90°
Cell volume	2913.19 ± 0.16 Å³
Cell temperature	180.15 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
244430 (current)	2019-11-28	cif/ Adding structures of 1556388, 1556389, 1556390, 1556391, 1556392 via cif-deposit CGI script.	1556392.cif