Crystallography Open Database

Information card for entry 4029056

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Coordinates	4029056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H52 N4 O4
Calculated formula	C57 H52 N4 O4
Title of publication	Diindole-annulated naphthalene diimides: synthesis and optical and electronic properties of syn- and anti-isomers.
Authors of publication	Suraru, Sabin-Lucian; Burschka, Christian; Würthner, Frank
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	1
Pages of publication	128 - 139
a	9.39 ± 0.005 Å
b	27.085 ± 0.013 Å
c	9.422 ± 0.005 Å
α	90°
β	99.646 ± 0.009°
γ	90°
Cell volume	2362 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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