Crystallography Open Database

Information card for entry 7003901

Preview

Structure parameters

Formula	C61 H55 B F24 N2
Calculated formula	C61 H55 B F24 N2
SMILES	[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.N(C(=C/C(=[NH+]/c1c(cccc1C(C)C)C(C)C)C)\C)c1c(cccc1C(C)C)C(C)C
Title of publication	Organoiron compounds derived from the indium ‘carbene analogues’, [In{N(Ar)C(Me)}2CH] (Ar = dipp = 2,6-iPr2C6H3; = Mes = 2,4,6-Me3C6H2)
Authors of publication	Hill, Michael S.; Hitchcock, Peter B.; Pongtavornpinyo, Ruti
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	21
Pages of publication	2854 - 2860
a	17.4446 ± 0.0009 Å
b	18.3705 ± 0.0014 Å
c	19.2043 ± 0.0014 Å
α	90°
β	98.741 ± 0.005°
γ	90°
Cell volume	6082.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1413
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7003901.html