Crystallography Open Database

Information card for entry 1514382

Preview

Coordinates	1514382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H24 B Cl F2 N4
Calculated formula	C30.5 H24 B Cl F2 N4
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	33.428 ± 0.002 Å
b	11.5134 ± 0.0007 Å
c	13.9925 ± 0.0009 Å
α	90°
β	111.419 ± 0.003°
γ	90°
Cell volume	5013.4 ± 0.5 Å³
Cell temperature	103 ± 0.1 K
Ambient diffraction temperature	103 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514382.cif
110114	2014-04-18	cif/ Adding structures of 1514381, 1514382, 1514383, 1514384, 1514385, 1514386 via cif-deposit CGI script.	1514382.cif