Crystallography Open Database

Information card for entry 1571792

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Coordinates	1571792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H88 Cl7.96 O4
Calculated formula	C128 H88 Cl7.961 O4
Title of publication	Helical polycyclic hydrocarbons with open-shell singlet ground states and ambipolar redox behaviors.
Authors of publication	Jiang, Qing; Tang, Hui; Peng, Yuchen; Hu, Zhenni; Zeng, Wangdong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10519 - 10528
a	29.1132 ± 0.0016 Å
b	11.2694 ± 0.0006 Å
c	57.979 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	19022.2 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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