Crystallography Open Database

Information card for entry 1516435

Preview

Coordinates	1516435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 B F2 N2
Calculated formula	C32 H23 B F2 N2
SMILES	CCc1ccc2n1[B](F)(F)[n]1c(=C2c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1CC
Title of publication	Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission of BODIPY Derivatives
Authors of publication	Hu, Rongrong; Lager, Erik; Aguilar-Aguilar, Angélica; Liu, Jianzhao; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Zhong, Yongchun; Wong, Kam Sing; Peña-Cabrera, Eduardo; Tang, Ben Zhong
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2009
Journal volume	113
Journal issue	36
Pages of publication	15845
a	6.7344 ± 0.0009 Å
b	13.4028 ± 0.0018 Å
c	14.985 ± 0.0019 Å
α	74.755 ± 0.002°
β	84.053 ± 0.003°
γ	76.716 ± 0.003°
Cell volume	1268.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516435.cif
132762	2015-03-04	Fixing some Z values and formulae	1516435.cif
114860	2014-05-29	cif/ Adding structures of 1516435 via cif-deposit CGI script.	1516435.cif