Crystallography Open Database

Information card for entry 1573269

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Coordinates	1573269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C166 H123
Calculated formula	C166 H123
Title of publication	Reversible formation of tetraphenylpentalene, a room temperature stable antiaromatic hydrocarbon.
Authors of publication	Sanderson, Hugh J.; Helbig, Andreas; Kociok-Köhn, Gabriele; Helten, Holger; Hintermair, Ulrich
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	2
Pages of publication	952 - 961
a	43.6143 ± 0.0009 Å
b	10.572 ± 0.0002 Å
c	25.1335 ± 0.0007 Å
α	90°
β	98.309 ± 0.002°
γ	90°
Cell volume	11467.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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