Crystallography Open Database

Information card for entry 4126068

Preview

Coordinates	4126068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C133 H92 O
Calculated formula	C133 H92 O
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	11.3283 ± 0.0003 Å
b	12.3518 ± 0.0003 Å
c	17.8043 ± 0.0006 Å
α	94.985 ± 0.003°
β	91.707 ± 0.002°
γ	116.401 ± 0.003°
Cell volume	2216.45 ± 0.13 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 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	0.046
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
196947 (current)	2017-05-25	cif/ Adding structures of 4126068 via cif-deposit CGI script.	4126068.cif