Crystallography Open Database

Information card for entry 4134591

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Coordinates	4134591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H82 Cl12 N2 O4
Calculated formula	C102 H82 Cl12 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	15.2028 ± 0.0003 Å
b	14.7948 ± 0.0002 Å
c	20.705 ± 0.0007 Å
α	90°
β	104.281 ± 0.003°
γ	90°
Cell volume	4513.1 ± 0.2 Å³
Cell temperature	169.99 ± 0.12 K
Ambient diffraction temperature	169.99 ± 0.12 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2094
Residual factor for significantly intense reflections	0.1532
Weighted residual factors for significantly intense reflections	0.361
Weighted residual factors for all reflections included in the refinement	0.3859
Goodness-of-fit parameter for all reflections included in the refinement	2.102
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

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