Crystallography Open Database

Information card for entry 4129212

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Coordinates	4129212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H124 N20 O4
Calculated formula	C92 H109 N20 O4
Title of publication	Amphiprotism-Coupled Near-Infrared Emission in Extended Pyrazinacenes Containing Seven Linearly Fused Pyrazine Units.
Authors of publication	Richards, Gary J.; Cador, Aël; Yamada, Shinji; Middleton, Anna; Webre, Whitney A.; Labuta, Jan; Karr, Paul A.; Ariga, Katsuhiko; D'Souza, Francis; Kahlal, Samia; Halet, Jean-François; Hill, Jonathan P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	9.6518 ± 0.0004 Å
b	11.5771 ± 0.0004 Å
c	23.0833 ± 0.0011 Å
α	78.419 ± 0.002°
β	87.129 ± 0.002°
γ	62.511 ± 0.0018°
Cell volume	2238.84 ± 0.17 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2249
Residual factor for significantly intense reflections	0.1049
Weighted residual factors for significantly intense reflections	0.2258
Weighted residual factors for all reflections included in the refinement	0.2922
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231175 (current)	2019-11-22	cif/ Adding structures of 4129212 via cif-deposit CGI script.	4129212.cif