Crystallography Open Database

Information card for entry 4033775

Preview

Coordinates	4033775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 N3
Calculated formula	C27 H19 N3
SMILES	n1cc2nc(c3cccc4c(nc(c1)c2c34)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Synthesis and Properties of Nitrogen-Containing Pyrenes.
Authors of publication	Omura, Yuta; Tachi, Yoshimitsu; Okada, Keiji; Kozaki, Masatoshi
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	2032 - 2038
a	18.42 ± 0.02 Å
b	7.773 ± 0.01 Å
c	27.24 ± 0.04 Å
α	90°
β	94.216 ± 0.013°
γ	90°
Cell volume	3890 ± 9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.0929
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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