Crystallography Open Database

Information card for entry 1554081

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Structure parameters

Formula	C20 H16 B F2 N3 O2
Calculated formula	C20 H16 B F2 N3 O2
SMILES	F[B]1(F)[n]2cccc2=C(c2n1ccc2)c1cc2c(nc1OC)ccc(OC)c2
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	10.4767 ± 0.0008 Å
b	20.757 ± 0.0011 Å
c	8.7718 ± 0.0007 Å
α	90°
β	107.202 ± 0.008°
γ	90°
Cell volume	1822.2 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	0.815
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554081.cif
236546	2019-11-24	cif/ Adding structures of 1554080, 1554081 via cif-deposit CGI script.	1554081.cif