Crystallography Open Database

Information card for entry 1506193

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Structure parameters

Formula	C71 H56 Cl6
Calculated formula	C71 H56 Cl6
SMILES	C1(c2cc3c4ccccc4C(c3cc2c2cc3C(c4ccccc4c3cc12)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Coplanarity in the backbones of ladder-type oligo(p-phenylene) homologues and derivatives.
Authors of publication	Wong, Ken-Tsung; Chi, Liang-Chen; Huang, Shih-Chiang; Liao, Yuan-Li; Liu, Yi-Hung; Wang, Yu
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5029 - 5032
a	9.9995 ± 0.0002 Å
b	21.0286 ± 0.0003 Å
c	28.2579 ± 0.0005 Å
α	90°
β	97.321 ± 0.0009°
γ	90°
Cell volume	5893.5 ± 0.18 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1963
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.2636
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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