Crystallography Open Database

Information card for entry 7029041

Preview

Coordinates	7029041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 B2 F10 N4
Calculated formula	C34 H22 B2 F10 N4
SMILES	Fc1c(N2B(N(c3c2cccc3)c2c(F)c(F)c(F)c(F)c2F)c2ccc(B3N(c4c(N3CC)cccc4)CC)cc2)c(F)c(F)c(F)c1F
Title of publication	On the ambiguity of 1,3,2-benzodiazaboroles as donor/acceptor functionalities in luminescent molecules.
Authors of publication	Weber, Lothar; Halama, Johannes; Hanke, Kenny; Böhling, Lena; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate; Fox, Mark A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	8
Pages of publication	3347 - 3363
a	8.6356 ± 0.0003 Å
b	12.0927 ± 0.0005 Å
c	15.2734 ± 0.0005 Å
α	102.823 ± 0.0017°
β	91.6271 ± 0.0013°
γ	93.391 ± 0.0015°
Cell volume	1551.05 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0366
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7029041.cif
105492	2014-03-12	cif/ Adding structures of 7029040, 7029041, 7029042, 7029043 via cif-deposit CGI script.	7029041.cif