Crystallography Open Database

Information card for entry 7064240

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Coordinates	7064240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 B Br2 N2 O2
Calculated formula	C30 H33 B Br2 N2 O2
Title of publication	Illuminating weak bonds: non-classical C–H⋯Br hydrogen bonding and bright emission in a BODIPY fluorophore
Authors of publication	Al-Ameed, Karrar; El-Ali, H. A. Abdulhadi; Ezzat, Nadia; Obies, Mohammed
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	6
Pages of publication	2594 - 2606
a	21.286 ± 0.01 Å
b	8.765 ± 0.004 Å
c	16.108 ± 0.007 Å
α	90°
β	105.98 ± 0.02°
γ	90°
Cell volume	2889 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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