Crystallography Open Database

Information card for entry 1573686

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Coordinates	1573686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H160 K O6
Calculated formula	C114 H132 K O6
Title of publication	Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion.
Authors of publication	Zhu, Yikun; Borstelmann, Jan; Neiss, Christian; Wei, Zheng; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	7
Pages of publication	3211 - 3217
a	26.623 ± 0.002 Å
b	12.2818 ± 0.0009 Å
c	36.081 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	11797.7 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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