Crystallography Open Database

Information card for entry 7063934

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Coordinates	7063934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 N2 O2
Calculated formula	C28 H18 N2 O2
Title of publication	Quantitative substituent effects in nitrogen-containing polycyclic aromatic hydrocarbons: implications for metal ion complexation
Authors of publication	Bai, Jinku; Wang, Shuo; Wang, Xin-Yue; Shen, Yun-Jia; Sun, Xin; Li, Zhi-Ao; Chen, Xu-Lang; Gong, Han-Yuan
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	32
Pages of publication	13699 - 13704
a	11.5481 ± 0.0005 Å
b	10.6993 ± 0.0004 Å
c	15.9699 ± 0.0006 Å
α	90°
β	106.595 ± 0.004°
γ	90°
Cell volume	1891 ± 0.14 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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