Crystallography Open Database

Information card for entry 1559612

Preview

Coordinates	1559612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H84 N2 O4
Calculated formula	C62 H84 N2 O4
Title of publication	Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers.
Authors of publication	Rausch, Rodger; Röhr, Merle I S; Schmidt, David; Krummenacher, Ivo; Braunschweig, Holger; Würthner, Frank
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	2
Pages of publication	793 - 802
a	9.8347 ± 0.0004 Å
b	12.6226 ± 0.0005 Å
c	12.8064 ± 0.0006 Å
α	118.576 ± 0.001°
β	101.423 ± 0.001°
γ	94.672 ± 0.001°
Cell volume	1339.49 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0492
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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