Crystallography Open Database

Information card for entry 4135570

Preview

Coordinates	4135570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 N2 O2
Calculated formula	C27 H46 N2 O3
SMILES	O=C(N(C1CCCCC1)C1CCCCC1)C(O)C(=O)N(C1CCCCC1)C1CCCCC1
Title of publication	Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch Chemistry.
Authors of publication	Xu, Maotong; Qu, Zheng-Wang; Grimme, Stefan; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	2
Pages of publication	634 - 638
a	7.918 ± 0.006 Å
b	9.651 ± 0.006 Å
c	17.999 ± 0.013 Å
α	80.371 ± 0.018°
β	87.27 ± 0.03°
γ	67.96 ± 0.03°
Cell volume	1256.8 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.9 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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