Crystallography Open Database

Information card for entry 1558749

Preview

Coordinates	1558749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 B Br F2 N4 O
Calculated formula	C30 H20 B Br F2 N4 O
SMILES	Brc1cc(c2nc3c(c(c4ccccc4)n2)cccc3)c(OC)c(c1)C1=c2ccc[n]2[B](F)(F)n2cccc12
Title of publication	Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents
Authors of publication	Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
Journal volume	124
Journal issue	28
Pages of publication	15523 - 15532
a	13.918 ± 0.004 Å
b	10.44 ± 0.003 Å
c	17.24 ± 0.005 Å
α	90°
β	96.078 ± 0.007°
γ	90°
Cell volume	2491 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0931
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
257154 (current)	2020-10-04	cif/ Updating files of 1558746, 1558747, 1558748, 1558749 Original log message: Adding full bibliography for 1558746--1558749.cif.	1558749.cif
254755	2020-08-04	cif/ Adding structures of 1558746, 1558747, 1558748, 1558749 via cif-deposit CGI script.	1558749.cif