Crystallography Open Database

Information card for entry 4517823

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Structure parameters

Formula	C34 H12 B F15 N2 O2
Calculated formula	C34 H12 B F15 N2 O2
SMILES	[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[OH2].C(#N)c1c2ccccc2c(c2ccccc12)C#N.O
Title of publication	Luminescent Polymorphic Co-crystals: A Promising Way to the Diversity of Molecular Assembly, Fluorescence Polarization, and Optical Waveguide.
Authors of publication	Lu, Bo; Fang, Xiaoyu; Yan, Dongpeng
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
a	24.7131 ± 0.0011 Å
b	7.4256 ± 0.0005 Å
c	34.3572 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6304.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1729
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.2299
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4517823.cif
253623	2020-07-02	cif/ Adding structures of 4517823 via cif-deposit CGI script.	4517823.cif