Crystallography Open Database

Information card for entry 4126300

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Structure parameters

Formula	C42 H26 F10 N2 O4
Calculated formula	C42 H26 F10 N2 O4
SMILES	Fc1c(COC(=O)c2cc(c(cc2C#Cc2ccc(N(C)C)cc2)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C#Cc2ccc(N(C)C)cc2)c(F)c(F)c(F)c1F
Title of publication	Substituent Effects That Control Conjugated Oligomer Conformation through Non-covalent Interactions.
Authors of publication	Sharber, Seth A.; Baral, Rom Nath; Frausto, Fanny; Haas, Terry E.; Müller, Peter; Thomas Iii, Samuel W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	7.4559 ± 0.0015 Å
b	17.895 ± 0.004 Å
c	27.244 ± 0.005 Å
α	88.26 ± 0.03°
β	83.74 ± 0.03°
γ	87.72 ± 0.03°
Cell volume	3609.2 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.2923
Weighted residual factors for all reflections included in the refinement	0.3067
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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