Crystallography Open Database

Information card for entry 4126644

Preview

Coordinates	4126644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H50 N
Calculated formula	C43 H50 N
SMILES	N1(c2c(C(C)C)cccc2C(C)C)C(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)C(CC1(C)C)(CC)CC
Title of publication	A Crystalline Monomeric Allenyl/Propargyl Radical.
Authors of publication	Hansmann, Max M.; Melaimi, Mohand; Bertrand, Guy
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	9.2489 ± 0.0004 Å
b	11.658 ± 0.0006 Å
c	17.0457 ± 0.0008 Å
α	72.626 ± 0.001°
β	83.811 ± 0.001°
γ	77.388 ± 0.002°
Cell volume	1709.96 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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

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