Crystallography Open Database

Information card for entry 7243306

Preview

Coordinates	7243306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 B F2 I N3
Calculated formula	C24 H21 B F2 I N3
SMILES	Ic1c(n2c(c1C)C(=c1[n](c(c(c1C)c1cnccc1)C)[B]2(F)F)c1ccccc1)C
Title of publication	Modulation of supramolecular self-assembly of BODIPY tectons via halogen bonding
Authors of publication	Özcan, Emrah; Dedeoglu, Burcu; Chumakov, Yurii; Zorlu, Yunus; Çoşut, Bünyemin; Ayhan, Mehmet Menaf
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	36
Pages of publication	6365 - 6375
a	16.712 ± 0.0011 Å
b	7.8829 ± 0.0004 Å
c	34.6268 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4561.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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