Crystallography Open Database

Information card for entry 4131804

Preview

Coordinates	4131804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H94 N2
Calculated formula	C70 H94 N2
SMILES	[C@H]1([C@]2(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)[C@@H](CC[C@H](C2)C)C(C)C)C#Cc1ccc(c2ccc(C#C[C@@H]3[C@]4(CC(C)(C)N3c3c(cccc3C(C)C)C(C)C)[C@@H](CC[C@H](C4)C)C(C)C)cc2)cc1
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	12.3025 ± 0.0007 Å
b	16.8211 ± 0.0009 Å
c	18.2404 ± 0.001 Å
α	90.61 ± 0.002°
β	100.148 ± 0.002°
γ	99.052 ± 0.003°
Cell volume	3666.5 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
241952 (current)	2019-11-25	cif/ Adding structures of 4131804 via cif-deposit CGI script.	4131804.cif