Crystallography Open Database

Information card for entry 8000284

Preview

Coordinates	8000284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 B F2 N3 S
Calculated formula	C31 H30 B F2 N3 S
SMILES	s1c2ccccc2nc1/C=C/c1n2[B](F)(F)[n]3c(=C(c2c(c1CC)C)c1ccccc1)c(C)c(CC)c3C
Title of publication	High-Throughput Single-Molecule Spectroscopy Resolves the Conformational Isomers of BODIPY Chromophores.
Authors of publication	Sansalone, Lorenzo; Zhang, Yang; Mazza, Mercedes M. A.; Davis, Janel L.; Song, Ki-Hee; Captain, Burjor; Zhang, Hao F.; Raymo, Françisco M
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6807 - 6812
a	10.8426 ± 0.0005 Å
b	21.9098 ± 0.0011 Å
c	11.8473 ± 0.0006 Å
α	90°
β	106.849 ± 0.001°
γ	90°
Cell volume	2693.6 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
219629 (current)	2019-10-28	cif/ Adding structures of 8000284 via cif-deposit CGI script.	8000284.cif