Crystallography Open Database

Information card for entry 7061028

Preview

Coordinates	7061028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H60 N4 O4
Calculated formula	C51 H60 N4 O4
Title of publication	Sidechain engineering of N-annulated perylene diimide molecules
Authors of publication	Martell, Mark; Ocheje, Michael U.; Gelfand, Benjamin S.; Rondeau-Gagné, Simon; Welch, Gregory C.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	45
Pages of publication	21001 - 21005
a	12.9973 ± 0.001 Å
b	19.3514 ± 0.0014 Å
c	19.6063 ± 0.0015 Å
α	113.984 ± 0.005°
β	94.612 ± 0.004°
γ	91.666 ± 0.004°
Cell volume	4480.6 ± 0.6 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 all reflections	0.1797
Residual factor for significantly intense reflections	0.1162
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2345
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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