Crystallography Open Database

Information card for entry 7120696

7120695 << 7120696 >> 7120697

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Structure parameters

Formula	C70 H66 Cl6 O16
Calculated formula	C70 H66 Cl6 O16
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.O(C(=O)C1=C(c2ccc(cc2)C(=C(c2ccc(c3ccc(C(=C(c4ccc(C(=C(c5ccc(c6ccc1cc6)cc5)C(=O)OCC)C(=O)OCC)cc4)C(=O)OCC)C(=O)OCC)cc3)cc2)C(=O)OCC)C(=O)OCC)C(=O)OCC)CC
Title of publication	Non-Planar Oligoarylene Macrocycles from Biphenyl
Authors of publication	Robert, Antoine; Dechambenoit, Pierre; Hillard, Elizabeth A.; Bock, Harald; Durola, Fabien
Journal of publication	Chem. Commun.
Year of publication	2017
a	13.6192 ± 0.0012 Å
b	13.9816 ± 0.0012 Å
c	19.4394 ± 0.0016 Å
α	84.693 ± 0.004°
β	87.138 ± 0.004°
γ	66.145 ± 0.004°
Cell volume	3370.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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