Crystallography Open Database

Information card for entry 4126069

Preview

Coordinates	4126069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H56
Calculated formula	C62 H56
SMILES	c12c3c4cc(c1cccc2c(c3c1c2c3c(c(c1)c1ccc(cc1)C(C)(C)C)cccc3c(c42)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)C(C)(C)C
Title of publication	π-Extended and Curved Anti-Aromatic Polycyclic Hydrocarbons.
Authors of publication	Liu, Junzhi; Ma, Ji; Zhang, Ke; Ravat, Prince; Machata, Peter; Avdoshenko, Stanislav M.; Hennersdorf, Felix; Komber, Hartmut; Pisula, Wojciech; Weigand, Jan J.; Popov, Alexey A.; Berger, Reinhard; Müllen, Klaus; Feng, Xinliang
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	15.4981 ± 0.0017 Å
b	9.1422 ± 0.0007 Å
c	15.922 ± 0.0012 Å
α	90°
β	98.939 ± 0.01°
γ	90°
Cell volume	2228.5 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	2
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	0.096
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1939
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196948 (current)	2017-05-25	cif/ Adding structures of 4126069 via cif-deposit CGI script.	4126069.cif