Crystallography Open Database

Information card for entry 1504247

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Structure parameters

Formula	C118 H122 O8
Calculated formula	C118 H122 O8
SMILES	C1(c2ccccc2c2cc3C(c4c5C(c6cc7c8ccccc8C(c7cc6c5c5c6cc7C(c8ccccc8c7cc6C(c5c4c3cc12)(CC)CC)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)(CC)CC)(CC)CC)(c1ccc(cc1)C)c1ccc(cc1)C.O(C(=O)C)CC.O(C(=O)C)CC.O(C(=O)C)CC.O(C(=O)C)CC
Title of publication	Synthesis and electronic properties of isotruxene-derived star-shaped ladder-type oligophenylenes: bandgap tuning with two-dimensional conjugation.
Authors of publication	Yang, Jye-Shane; Huang, Hsin-Hau; Liu, Yi-Hung; Peng, Shie-Ming
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4942 - 4945
a	19.1412 ± 0.0004 Å
b	12.114 ± 0.0002 Å
c	40.84 ± 0.0013 Å
α	90°
β	91.949 ± 0.003°
γ	90°
Cell volume	9464.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1198
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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