Crystallography Open Database

Information card for entry 7157379

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Structure parameters

Formula	C21 H20 B F6 N3 O
Calculated formula	C21 H20 B F6 N3 O
SMILES	c1(cc(n2[B]([n]3c(cc(c3=C(c12)c1c(c(c(c(c1F)F)NCCO)F)F)C)C)(F)F)C)C
Title of publication	Exploring the relationship between structure and activity in BODIPYs designed for antimicrobial phototherapy.
Authors of publication	Hohlfeld, Benjamin F.; Gitter, Burkhard; Flanagan, Keith J.; Kingsbury, Christopher J.; Kulak, Nora; Senge, Mathias O.; Wiehe, Arno
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	13
Pages of publication	2416 - 2431
a	27.747 ± 0.003 Å
b	9.3839 ± 0.0009 Å
c	7.7982 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2030.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0649
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157379.cif
250366	2020-04-05	cif/ Updating files of 7157379, 7157380 Original log message: Adding full bibliography for 7157379--7157380.cif.	7157379.cif
249175	2020-03-07	cif/ Adding structures of 7157379, 7157380 via cif-deposit CGI script.	7157379.cif