Crystallography Open Database

Information card for entry 4122022

4122021 << 4122022 >> 4122023

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Coordinates	4122022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H54 Al B N2 O2
Calculated formula	C35 H54 Al B N2 O2
SMILES	[AlH]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C
Title of publication	Oxidative Addition of σ Bonds to an Al(I) Center.
Authors of publication	Chu, Terry; Korobkov, Ilia; Nikonov, Georgii I.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	9195 - 9202
a	9.3319 ± 0.0003 Å
b	11.6691 ± 0.0003 Å
c	17.0064 ± 0.0005 Å
α	80.349 ± 0.001°
β	75.238 ± 0.001°
γ	88.035 ± 0.001°
Cell volume	1765.37 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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