Crystallography Open Database

Information card for entry 1514381

Preview

Coordinates	1514381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 B F2 N5
Calculated formula	C30 H22 B F2 N5
SMILES	F[B]1(F)[n]2c(c(=Nc3ccccc3)c3c2cccc3)c2[nH]c3c(c2N1c1ccccc1)cccc3.N#CC
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	11.9663 ± 0.0007 Å
b	12.5933 ± 0.0008 Å
c	19.2781 ± 0.0012 Å
α	76.089 ± 0.0008°
β	85.2516 ± 0.0009°
γ	62.9902 ± 0.0007°
Cell volume	2511.2 ± 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	0.1209
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
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.	1514381.cif
110114	2014-04-18	cif/ Adding structures of 1514381, 1514382, 1514383, 1514384, 1514385, 1514386 via cif-deposit CGI script.	1514381.cif