Crystallography Open Database

Information card for entry 4131801

Preview

Coordinates	4131801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H98 F6 N2 O Sb
Calculated formula	C68 H98 F6 N2 O Sb
SMILES	[Sb](F)(F)(F)(F)(F)[F-].c1(cccc(c1N1C(C[C@]2(C1=C=C=C1C=CC(=C=C=C3N(C(C)(C)C[C@]43C[C@@H](CC[C@H]4C(C)C)C)c3c(C(C)C)cccc3C(C)C)C=C1)C[C@@H](CC[C@H]2C(C)C)C)(C)C)C(C)C)C(C)C.C1OCCC1
Title of publication	Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes.
Authors of publication	Hansmann, Max M.; Melaimi, Mohand; Munz, Dominik; Bertrand, Guy
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	7
Pages of publication	2546 - 2554
a	9.311 ± 0.002 Å
b	13.035 ± 0.003 Å
c	14.124 ± 0.003 Å
α	98.484 ± 0.007°
β	93.383 ± 0.007°
γ	96.918 ± 0.007°
Cell volume	1678 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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

Version history

Revision	Date	Message	Files
241949 (current)	2019-11-25	cif/ Adding structures of 4131801 via cif-deposit CGI script.	4131801.cif