Crystallography Open Database

Information card for entry 4025083

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Coordinates	4025083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N6 O2
Calculated formula	C22 H16 N6 O2
SMILES	COc1nc2c(nc1OC)nc1c(n2)nc(c(c2ccccc2)n1)c1ccccc1
Title of publication	Pyrazinacenes: Aza Analogues of Acenes
Authors of publication	Gary J. Richards; Jonathan P. Hill; Navaneetha K. Subbaiyan; Francis D'Souza; Paul A. Karr; Mark R. J. Elsegood; Simon J. Teat; Toshiyuki Mori; Katsuhiko Ariga
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8914 - 8923
a	17.6352 ± 0.0009 Å
b	16.8426 ± 0.0008 Å
c	6.6854 ± 0.0003 Å
α	90°
β	107.786 ± 0.003°
γ	90°
Cell volume	1890.81 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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