Crystallography Open Database

Information card for entry 7061264

Preview

Coordinates	7061264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 B F2 N5 O4
Calculated formula	C32 H20 B F2 N5 O4
SMILES	[B]1(F)([n]2c(=Nc3c(c(N(=O)=O)c(n13)c1ccccc1)c1ccccc1)c(c(N(=O)=O)c2c1ccccc1)c1ccccc1)F
Title of publication	Synthesis and photophysical properties of nitrated aza-BODIPYs
Authors of publication	Zarcone, Samuel R.; Yarbrough, Hana J.; Neal, Martin J.; Kelly, Jordan C.; Kaczynski, Katie L.; Bloomfield, Aaron J.; Bowers, Geoffrey M.; Montgomery, Thomas D.; Chase, Daniel T.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	9
Pages of publication	4483 - 4496
a	12.209 ± 0.006 Å
b	13.821 ± 0.007 Å
c	17.299 ± 0.008 Å
α	90°
β	109.65 ± 0.012°
γ	90°
Cell volume	2749 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
273400 (current)	2022-03-05	cif/ Updating files of 7061264 Original log message: Adding full bibliography for 7061264.cif.	7061264.cif
272407	2022-02-02	cif/ Adding structures of 7061264 via cif-deposit CGI script.	7061264.cif