Crystallography Open Database

Information card for entry 4133689

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Structure parameters

Formula	C66 H54 Al N6 O4
Calculated formula	C66 H54 Al N6 O4
SMILES	[Al]1234([N](c5c(OC)cccc5)=C(c5ccccc5)c5[n]1c(ccc5)C(=[N]2c1c(OC)cccc1)c1ccccc1)[N](c1c(OC)cccc1)=C(c1ccccc1)c1[n]3c(ccc1)C(=[N]4c1c(OC)cccc1)c1ccccc1
Title of publication	Organic Electron Delocalization Modulated by Ligand Charge States in [L<sub>2</sub>M]<sup> <i>n-</i> </sup> Complexes of Group 13 Ions.
Authors of publication	Arnold, Amela; Sherbow, Tobias J.; Sayler, Richard I.; Britt, R. David; Thompson, Emily J.; Muñoz, M Teresa; Fettinger, James C.; Berben, Louise A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15792 - 15803
a	13.5799 ± 0.0003 Å
b	13.5799 ± 0.0003 Å
c	37.5593 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6926.4 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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