Crystallography Open Database

Information card for entry 7120695

7120694 << 7120695 >> 7120696

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Structure parameters

Common name	tetra-3,6-phenanthrylene-octacarboxylate
Formula	C82 H69 Cl3 O17
Calculated formula	C82 H69 Cl3 O17
SMILES	C(Cl)(Cl)Cl.c12c3c4c(c(c2ccc(c1)c1cc2c5cc(c6cc7c8cc(ccc8c(C(=O)OCC)c(c7cc6)C(=O)OCC)c6cc7c8cc(c(cc4)c3)ccc8c(c(C(=O)OCC)c7cc6)C(=O)OCC)ccc5c(c(c2cc1)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC.OC
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	14.0409 ± 0.0016 Å
b	15.132 ± 0.002 Å
c	19.481 ± 0.002 Å
α	111.079 ± 0.008°
β	92.542 ± 0.006°
γ	114.545 ± 0.005°
Cell volume	3420.3 ± 0.8 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	0.1424
Residual factor for significantly intense reflections	0.1237
Weighted residual factors for significantly intense reflections	0.3599
Weighted residual factors for all reflections included in the refinement	0.3713
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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