Crystallography Open Database

Information card for entry 1503888

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Structure parameters

Formula	C27 H35 B F2 N2
Calculated formula	C27 H35 B F2 N2
SMILES	CCc1c(c2n(c1C)[B](F)([n]1c(c(c(c1C)CC)C)=C2c1ccc(cc1)C(C)(C)C)F)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	8.2514 ± 0.001 Å
b	11.4775 ± 0.001 Å
c	13.7766 ± 0.001 Å
α	73.867 ± 0.008°
β	79.099 ± 0.007°
γ	89.638 ± 0.008°
Cell volume	1229.2 ± 0.2 Å³
Cell temperature	295 ± 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 significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	1503888.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.	1503888.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503888.cif
39172	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503888 via cif-deposit CGI script.	1503888.cif