Crystallography Open Database

Information card for entry 7241767

Preview

Coordinates	7241767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 B F2 I N3
Calculated formula	C18 H17 B F2 I N3
SMILES	Ic1c(n2c(C(=c3[n](c(cc3C)C)[B]2(F)F)c2ccncc2)c1C)C
Title of publication	Carbon (sp3) tetrel bonding mediated BODIPY supramolecular assembly via unprecedented synergy of Csp3⋯N and Csp3⋯F pair interactions
Authors of publication	Ayhan, Mehmet Menaf; Özcan, Emrah; Dedeoglu, Burcu; Chumakov, Yurii; Zorlu, Yunus; Coşut, Bünyemin
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	268 - 272
a	14.9264 ± 0.0012 Å
b	11.4332 ± 0.0009 Å
c	10.9861 ± 0.0008 Å
α	90°
β	107.745 ± 0.004°
γ	90°
Cell volume	1785.6 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0345
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
261626 (current)	2021-02-05	cif/ Updating files of 7241765, 7241766, 7241767 Original log message: Adding full bibliography for 7241765--7241767.cif.	7241767.cif
259741	2020-12-10	cif/ Adding structures of 7241765, 7241766, 7241767 via cif-deposit CGI script.	7241767.cif