Crystallography Open Database

Information card for entry 1575951

Preview

Coordinates	1575951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.5 H32 Cl6 N2 O2
Calculated formula	C52 H32 N2 O2
Title of publication	Dual-channel deep-NIR-emissive N-embedded PAHs with hybridized local and charge-transfer excited-state.
Authors of publication	Li, Zuhao; Zhou, Zhiruo; Yang, Kun; Yao, Yifan; Zhai, Yaxin; Wang, Dong; Zeng, Zebing
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	36
Pages of publication	16792 - 16800
a	36.0331 ± 0.0011 Å
b	21.65 ± 0.0007 Å
c	13.5723 ± 0.0005 Å
α	90°
β	108.747 ± 0.002°
γ	90°
Cell volume	10026.3 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.1562
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.3361
Weighted residual factors for all reflections included in the refinement	0.3848
Goodness-of-fit parameter for all reflections included in the refinement	1.196
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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