Crystallography Open Database

Information card for entry 7117858

Preview

Coordinates	7117858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H60 Cl4
Calculated formula	C74 H60 Cl4
SMILES	C(=C=C1C#CC(=C=C(c2ccccc2C)c2ccccc2C)C(=C=C(c2ccccc2C)c2ccccc2C)C#CC1=C=C(c1ccccc1C)c1ccccc1C)(c1c(cccc1)C)c1ccccc1C.C(Cl)Cl.C(Cl)Cl
Title of publication	Thermal dimerization of [n]cumulenes (n = 5, 7, 9)
Authors of publication	Dominik Wendinger; Johanna A. Januszewski; Frank Hampel; Rik R. Tykwinski
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14877
a	9.7822 ± 0.0005 Å
b	12.5174 ± 0.0006 Å
c	12.6361 ± 0.0008 Å
α	104.011 ± 0.005°
β	90.739 ± 0.004°
γ	104.207 ± 0.004°
Cell volume	1451.01 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 0.01 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
158310 (current)	2015-09-25	cif/ Adding structures of 7117856, 7117857, 7117858 via cif-deposit CGI script.	7117858.cif