Crystallography Open Database

Information card for entry 1506004

Preview

Coordinates	1506004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H30 B Cl2 F4 Li N4
Calculated formula	C45 H30 B Cl2 F4 Li N4
SMILES	[Li]123([n]4c5=C(c6[n]3c(=C(c3[n]2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[F][B](F)(F)F.C(Cl)Cl
Title of publication	The doubly oxidized, antiaromatic tetraphenylporphyrin complex [Li(TPP)][BF4].
Authors of publication	Cissell, Julie A.; Vaid, Thomas P.; Yap, Glenn P. A.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2401 - 2404
a	11.27 ± 0.003 Å
b	12.232 ± 0.002 Å
c	14.711 ± 0.004 Å
α	79.995 ± 0.014°
β	85.859 ± 0.019°
γ	69.207 ± 0.017°
Cell volume	1866.9 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1506004.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506004.cif
47920	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506004 via cif-deposit CGI script.	1506004.cif