Crystallography Open Database

Information card for entry 1514386

Preview

Coordinates	1514386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H18 B Cl3 F2 N4
Calculated formula	C28.5 H18 B Cl3 F2 N4
SMILES	Clc1ccc(N=C2C3=[N](c4c2cccc4)[B](F)(F)N(c2c3[nH]c3c2cccc3)c2ccc(Cl)cc2)cc1.ClCCl
Title of publication	Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes
Authors of publication	Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	2
Pages of publication	612
a	14.0731 ± 0.0002 Å
b	11.5359 ± 0.0002 Å
c	31.2056 ± 0.0004 Å
α	90°
β	93.7226 ± 0.0005°
γ	90°
Cell volume	5055.41 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514386.cif
110114	2014-04-18	cif/ Adding structures of 1514381, 1514382, 1514383, 1514384, 1514385, 1514386 via cif-deposit CGI script.	1514386.cif