Crystallography Open Database

Information card for entry 1554080

Preview

Coordinates	1554080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 B F2 N3 O
Calculated formula	C19 H14 B F2 N3 O
SMILES	[B]1(F)(F)[n]2cccc2=C(c2n1ccc2)c1c(=O)n(c2ccccc2c1)C
Title of publication	An Unconventional Mechanistic Insight on Aggregation Induced Emission in Novel Boron Dipyrromethenes and Their Rational Biological Realizations
Authors of publication	Singh, Roop Shikha; Kumar, Ashish; Mukhopadhyay, Sujay; Sharma, Gunjan; Koch, Biplob; Pandey, Daya Shankar
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	39
Pages of publication	22605
a	7.2297 ± 0.0002 Å
b	9.3101 ± 0.0003 Å
c	23.7779 ± 0.0006 Å
α	90°
β	96.213 ± 0.002°
γ	90°
Cell volume	1591.07 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0783
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
236546 (current)	2019-11-24	cif/ Adding structures of 1554080, 1554081 via cif-deposit CGI script.	1554080.cif