Crystallography Open Database

Information card for entry 4120057

4120056 << 4120057 >> 4120058

Preview

Coordinates	4120057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H67 Al N4
Calculated formula	C55 H67 Al N4
SMILES	[AlH]12([N](=C(c3n1c(ccc3)=C([NH]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C
Title of publication	Aluminum-Ligand Cooperative N-H Bond Activation and an Example of Dehydrogenative Coupling
Authors of publication	Thomas W. Myers; Louise A. Berben
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9988 - 9990
a	9.563 ± 0.0001 Å
b	26.0112 ± 0.0003 Å
c	20.3273 ± 0.0002 Å
α	90°
β	113.367 ± 0.001°
γ	90°
Cell volume	4641.61 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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