Crystallography Open Database

Information card for entry 1557759

Preview

Coordinates	1557759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H34 B2 F4 N4 O2
Calculated formula	C45 H34 B2 F4 N4 O2
SMILES	F[B]1(F)[n]2c(=C(c3cc(ccc3OCc3ccccc3)Cc3cc(C4=c5[n](ccc5)[B](F)(F)n5c4ccc5)c(OCc4ccccc4)cc3)c3n1ccc3)ccc2
Title of publication	Controlling Photophysical Properties of Systems Containing Multiple BODIPY Units Linked by Methylene Bridge
Authors of publication	Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Pandey, Daya Shankar
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
Journal volume	124
Journal issue	16
Pages of publication	9056 - 9067
a	10.4967 ± 0.0013 Å
b	35.322 ± 0.006 Å
c	10.5918 ± 0.0014 Å
α	90°
β	107.076 ± 0.005°
γ	90°
Cell volume	3753.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.094
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
257155 (current)	2020-10-04	cif/ Updating files of 1557759 Original log message: Adding full bibliography for 1557759.cif.	1557759.cif
251488	2020-05-04	cif/ Updating files of 1557759 Original log message: Adding full bibliography for 1557759.cif.	1557759.cif
250575	2020-04-10	cif/ Adding structures of 1557759 via cif-deposit CGI script.	1557759.cif