Crystallography Open Database

Information card for entry 7029042

Preview

Coordinates	7029042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 B2 F8 N6
Calculated formula	C32 H22 B2 F8 N6
SMILES	Fc1c(N2B(N(c3c2cccc3)c2c(F)c(F)nc(F)c2F)c2ccc(B3N(c4c(N3CC)cccc4)CC)cc2)c(F)c(F)nc1F
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	8.4303 ± 0.0006 Å
b	20.4508 ± 0.0014 Å
c	17.5857 ± 0.0012 Å
α	90°
β	94.393 ± 0.004°
γ	90°
Cell volume	3023 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179996 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/90.	7029042.cif
105492	2014-03-12	cif/ Adding structures of 7029040, 7029041, 7029042, 7029043 via cif-deposit CGI script.	7029042.cif