Crystallography Open Database

Information card for entry 1558886

Preview

Coordinates	1558886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H61 Al Br Cl4 N4 O P
Calculated formula	C60 H61 Al Br Cl4 N4 O P
SMILES	Brc1ccc(O[Al]234n5c6C(C7[N]3=C(C(c3ccc(n43)C(c3n2c(C(c5cc6)(C)C)cc3)(C)C)(C)C)C=C7)(C)C)cc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
Title of publication	Reversible OH-Bond Activation and Amphoterism by Metal-Ligand Cooperativity of the Calix[4]pyrrolato Aluminate
Authors of publication	Sigmund, Lukas M.; Greb, Lutz
Journal of publication	Chemical Science
Year of publication	2020
a	9.7658 ± 0.0018 Å
b	27.696 ± 0.006 Å
c	20.719 ± 0.004 Å
α	90°
β	102.38 ± 0.007°
γ	90°
Cell volume	5473.6 ± 1.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255503 (current)	2020-08-21	cif/ Adding structures of 1558886, 1558887 via cif-deposit CGI script.	1558886.cif