Crystallography Open Database

Information card for entry 4134246

Preview

Coordinates	4134246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72
Calculated formula	C72 H72
SMILES	C1(c2cc3C(c4cc5C(c6cc7C(c8cc1c1C(c2cc3C(c4cc5C(c6cc7C(c8c1)CC)CC)CC)CC)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
Title of publication	Toward the synthesis of a highly strained hydrocarbon belt.
Authors of publication	Shi, Tan-Hao; Guo, Qing-Hui; Tong, Shuo; Wang, Mei-Xiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	15.004 ± 0.003 Å
b	15.137 ± 0.003 Å
c	16.382 ± 0.003 Å
α	91.66 ± 0.03°
β	97.12 ± 0.03°
γ	114.55 ± 0.03°
Cell volume	3344.8 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.25
Weighted residual factors for all reflections included in the refinement	0.2594
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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