Crystallography Open Database

Information card for entry 4026782

Preview

Coordinates	4026782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 B Br4 F2 N2 O
Calculated formula	C16 H9 B Br4 F2 N2 O
SMILES	Brc1c(Br)n2c(c1)C(c1ccc(OC)cc1)=c1[n](c(Br)c(Br)c1)[B]2(F)F
Title of publication	Regioselective Stepwise Bromination of Boron Dipyrromethene (BODIPY) Dyes
Authors of publication	Lijuan Jiao; Weidong Pang; Jinyuan Zhou; Yun Wei; Xiaolong Mu; Guifeng Bai; Erhong Hao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9988 - 9996
a	8.0077 ± 0.0009 Å
b	11.2415 ± 0.0013 Å
c	11.3767 ± 0.0013 Å
α	73.294 ± 0.001°
β	74.214 ± 0.001°
γ	83.963 ± 0.001°
Cell volume	943.49 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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