Crystallography Open Database

Information card for entry 4514601

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Structure parameters

Formula	C38 H32 F12 N4 P2
Calculated formula	C38 H32 F12 N4 P2
SMILES	C(#N)/C(=C\c1cc(c2ccc(cc2)C)c(cc1c1ccc(cc1)C)/C=C(C#N)/c1cc[n+](cc1)C)c1cc[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Aggregation-Induced Emission Luminogens with the Capability of Wide Color Tuning, Mitochondrial and Bacterial Imaging, and Photodynamic Anticancer and Antibacterial Therapy.
Authors of publication	Zhao, Na; Li, Pengfei; Zhuang, Jiabao; Liu, Yanyan; Xiao, Yuxin; Qin, Ruilin; Li, Nan
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	12
Pages of publication	11227 - 11237
a	6.8264 ± 0.0003 Å
b	7.7774 ± 0.0004 Å
c	19.185 ± 0.0009 Å
α	87.622 ± 0.002°
β	80.008 ± 0.002°
γ	68.976 ± 0.002°
Cell volume	936.1 ± 0.08 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2323
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514601.cif
219786	2019-10-28	cif/ Adding structures of 4514601 via cif-deposit CGI script.	4514601.cif