Crystallography Open Database

Information card for entry 1558747

Preview

Coordinates	1558747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H17 B Br Cl F2 N4 O
Calculated formula	C29 H17 B Br Cl F2 N4 O
SMILES	Brc1cc(c(O)c(c2nc(c3ccccc3)c3cc(Cl)ccc3n2)c1)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2
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	6.8135 ± 0.0007 Å
b	12.7688 ± 0.0013 Å
c	15.1104 ± 0.0016 Å
α	72.734 ± 0.003°
β	81.142 ± 0.003°
γ	85.188 ± 0.003°
Cell volume	1239.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1558747.cif
254755	2020-08-04	cif/ Adding structures of 1558746, 1558747, 1558748, 1558749 via cif-deposit CGI script.	1558747.cif