Crystallography Open Database

Information card for entry 4517821

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Structure parameters

Formula	C31 H11 B F15 N O
Calculated formula	C31 H11 B F15 N O
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[nH+]1c2ccccc2cc2ccccc12
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	11.10279 ± 0.00015 Å
b	20.482 ± 0.0002 Å
c	12.30312 ± 0.00015 Å
α	90°
β	102.082 ± 0.0013°
γ	90°
Cell volume	2735.84 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	4517821.cif
253621	2020-07-02	cif/ Adding structures of 4517821 via cif-deposit CGI script.	4517821.cif