Crystallography Open Database

Information card for entry 7135351

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Coordinates	7135351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H54 Br0.92 N4 O4
Calculated formula	C49 H38 Br0.9209 N4
Title of publication	Anion-π+ interaction strategy enhances PDT antibacterial performance of AIE-active photosensitizers
Authors of publication	Zhang, Ying; Sha, Renmanduhu; Gong, Jian-Ye; Liu, Lingxiu; Feng, Lina; Zhang, Weijing; Jiang, Guoyu; Wang, Jianguo
Journal of publication	Chemical Communications
Year of publication	2026
a	20.1429 ± 0.0011 Å
b	10.8615 ± 0.0005 Å
c	22.1765 ± 0.0014 Å
α	90°
β	109.655 ± 0.007°
γ	90°
Cell volume	4569.1 ± 0.5 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1078
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.238
Weighted residual factors for all reflections included in the refinement	0.2662
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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