Crystallography Open Database

Information card for entry 1556152

Preview

Coordinates	1556152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 F8 N4
Calculated formula	C56 H48 F8 N4
SMILES	Fc1c2n3ccc4c3c3c(c5c4cc(CCCC)c(CCCC)c5)ccn3c3c(F)c(c(n4c5c6c(c7c(c5cc4)cc(CCCC)c(CCCC)c7)ccn6c(c1F)c(F)c2F)c(F)c3F)F
Title of publication	Donor-acceptor segregated paracyclophanes composed of naphthobipyrrole and stacked fluoroarenes.
Authors of publication	Takase, Masayoshi; Inabe, Ayumi; Sugawara, Yuki; Fujita, Wataru; Nishinaga, Tohru; Nomura, Kotohiro
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	13
Pages of publication	3202 - 3205
a	8.695 ± 0.004 Å
b	9.355 ± 0.005 Å
c	13.874 ± 0.007 Å
α	104.83 ± 0.008°
β	90.259 ± 0.006°
γ	90.583 ± 0.006°
Cell volume	1090.9 ± 0.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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