Crystallography Open Database

Information card for entry 1503889

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Structure parameters

Formula	C27 H35 B F2 N2
Calculated formula	C27 H35 B F2 N2
SMILES	F[B]1(F)[n]2c(cc(c2=C(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2n1c(cc2C)C)C)C
Title of publication	Solid-state emissive BODIPY dyes with bulky substituents as spacers.
Authors of publication	Ozdemir, Tugba; Atilgan, Serdar; Kutuk, Ilker; Yildirim, Leyla T.; Tulek, Abdullah; Bayindir, Mehmet; Akkaya, Engin U.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2105 - 2107
a	6.7325 ± 0.001 Å
b	12.196 ± 0.002 Å
c	15.301 ± 0.002 Å
α	90°
β	101.739 ± 0.01°
γ	90°
Cell volume	1230.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation probe	x-ray
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503889.cif
176729	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.	1503889.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503889.cif
39173	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503889 via cif-deposit CGI script.	1503889.cif