Crystallography Open Database

Information card for entry 4517820

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Structure parameters

Formula	C34 H10 B F15 N2 O
Calculated formula	C34 H10 B F15 N2 O
SMILES	Fc1c(F)c(F)c(F)c(F)c1[B]([OH2])(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N#Cc1c2ccccc2c(c2c1cccc2)C#N
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	8.1231 ± 0.0003 Å
b	12.6785 ± 0.0007 Å
c	15.4949 ± 0.0007 Å
α	113.285 ± 0.005°
β	97.678 ± 0.004°
γ	94.858 ± 0.004°
Cell volume	1436.01 ± 0.13 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4517820.cif
253620	2020-07-02	cif/ Adding structures of 4517820 via cif-deposit CGI script.	4517820.cif