Crystallography Open Database

Information card for entry 4134596

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Coordinates	4134596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H78 N2 O4
Calculated formula	C98 H78 N2 O4
Title of publication	Perylene Diimide-Embedded Double [8]Helicenes.
Authors of publication	Liu, Bo; Böckmann, Marcus; Jiang, Wei; Doltsinis, Nikos L.; Wang, Zhaohui
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.86 ± 0.0003 Å
b	17.3797 ± 0.0005 Å
c	35.4965 ± 0.0005 Å
α	83.053 ± 0.002°
β	83.981 ± 0.002°
γ	77.853 ± 0.002°
Cell volume	8269.9 ± 0.3 Å³
Cell temperature	169.99 ± 0.13 K
Ambient diffraction temperature	169.99 ± 0.13 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2147
Residual factor for significantly intense reflections	0.1651
Weighted residual factors for significantly intense reflections	0.4012
Weighted residual factors for all reflections included in the refinement	0.4326
Goodness-of-fit parameter for all reflections included in the refinement	1.291
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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