Crystallography Open Database

Information card for entry 7157380

Preview

Coordinates	7157380.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8-(4-N-Propargylamino-3-nitrophenyl)-bordipyrromethane
Formula	C18 H13 B F2 N4 O2
Calculated formula	C18 H13 B F2 N4 O2
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	7.6304 ± 0.0002 Å
b	9.5936 ± 0.0002 Å
c	11.6142 ± 0.0003 Å
α	110.557 ± 0.001°
β	92.1349 ± 0.0011°
γ	98.3717 ± 0.001°
Cell volume	783.98 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
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
250366 (current)	2020-04-05	cif/ Updating files of 7157379, 7157380 Original log message: Adding full bibliography for 7157379--7157380.cif.	7157380.cif
249175	2020-03-07	cif/ Adding structures of 7157379, 7157380 via cif-deposit CGI script.	7157380.cif