Crystallography Open Database

Information card for entry 7204249

7204248 << 7204249 >> 7204250

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Coordinates	7204249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H38 N14
Calculated formula	C29 H19 N7
SMILES	n1c(c(ncc1)c1nc(ccc1)c1nc(ccc1)c1ncccc1)c1nc(ccc1)c1ncccc1
Title of publication	Insights on the synthesis and organisational phenomena of twisted pyrazine‒pyridine hybrids
Authors of publication	Heirtzler, Fenton; Neuburger, Markus; Kulike, Klaus
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2002
Journal issue	6
Pages of publication	809
a	9.4955 ± 0.0001 Å
b	27.5691 ± 0.0003 Å
c	17.9795 ± 0.0002 Å
α	90°
β	92.8582 ± 0.0008°
γ	90°
Cell volume	4700.86 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0805
Goodness-of-fit parameter for significantly intense reflections	0.8836
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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