Crystallography Open Database

Information card for entry 7234724

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Coordinates	7234724.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Nelson002
Formula	C29 H21 F2 N O4
Calculated formula	C29 H21 F2 N O4
Title of publication	Effects of structural variations on the optical and electronic properties of eumelanin-inspired small molecules
Authors of publication	Subhashini Selvaraju; Santosh Adhikari; RaiAnna A. Hopson; Shuo Dai; Arnold L. Rheingold; Mario F. Borunda; Toby L. Nelson
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	3995 - 3999
a	23.809 ± 0.004 Å
b	13.756 ± 0.003 Å
c	7.2297 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2367.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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