Crystallography Open Database

Information card for entry 4130905

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Structure parameters

Formula	C24 H15 B F5 N
Calculated formula	C24 H15 B F5 N
SMILES	[B]1([n]2c(c3c(C1)cccc3)cccc2)(c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
Title of publication	Substituent Directed Phototransformations of BN-Heterocycles: Elimination vs Isomerization via Selective B-C Bond Cleavage.
Authors of publication	Yang, Deng-Tao; Mellerup, Soren K.; Peng, Jin-Bao; Wang, Xiang; Li, Quan-Song; Wang, Suning
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	36
Pages of publication	11513 - 11516
a	13.8288 ± 0.0005 Å
b	8.7441 ± 0.0003 Å
c	17.122 ± 0.0006 Å
α	90°
β	111.064 ± 0.002°
γ	90°
Cell volume	1932.05 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130905.cif
241259	2019-11-25	cif/ Adding structures of 4130905 via cif-deposit CGI script.	4130905.cif