Crystallography Open Database

Information card for entry 7154339

Preview

Coordinates	7154339.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(Hexylamino)-6-iodo-8-(4-methoxyphenyl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
Formula	C22 H25 B F2 I N3 O
Calculated formula	C22 H25 B F2 I N3 O
SMILES	Ic1cn2c(c1)C(=c1[n](c(NCCCCCC)cc1)[B]2(F)F)c1ccc(OC)cc1
Title of publication	Synthesis of 3-aminoBODIPY dyes via copper-catalyzed vicarious nucleophilic substitution of 2-halogeno derivatives.
Authors of publication	Knight, Julian G.; Alnoman, Rua B.; Waddell, Paul G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	12
Pages of publication	3819 - 3829
a	15.3219 ± 0.0004 Å
b	17.3301 ± 0.0004 Å
c	17.5462 ± 0.0005 Å
α	90°
β	110.858 ± 0.003°
γ	90°
Cell volume	4353.7 ± 0.2 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180329 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/43.	7154339.cif
135084	2015-04-06	cif/ Updating files of 7154338, 7154339 Original log message: Adding full bibliography for 7154338--7154339.cif.	7154339.cif
131972	2015-02-18	cif/ Adding structures of 7154338, 7154339 via cif-deposit CGI script.	7154339.cif