Crystallography Open Database

Information card for entry 7207678

7207677 << 7207678 >> 7207679

Preview

Coordinates	7207678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 B F2 N5
Calculated formula	C39 H36 B F2 N5
SMILES	F[B]1(F)[n]2c(c(c(c2=C(c2n1c(c(c2C)CC)C)c1ccc(cc1)c1nnn(c1)c1cccc2cc3ccccc3cc12)C)CC)C
Title of publication	Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.
Authors of publication	Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	4447 - 4456
a	11.893 ± 0.0003 Å
b	15.14 ± 0.0003 Å
c	17.8155 ± 0.0004 Å
α	90°
β	93.888 ± 0.002°
γ	90°
Cell volume	3200.48 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0505
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207678.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207678.cif
52065	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207677, 7207678 via cif-deposit CGI script.	7207678.cif