Information card for entry 2021727

Structure parameters

• Chemical name: Bis[<i>N</i>,<i>N</i>'-bis(2-sulfonatoethyl)-1,4,5,8-naphthalene diimide] di-μ-hydroxido-bis[tetraaquaaluminium(III)] tetrahydrate
• Formula: C36 H50 Al2 N4 O34 S4
• Calculated formula: C36 H50 Al2 N4 O34 S4
• SMILES: S(=O)(=O)([O-])CCN1C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)CCS(=O)(=O)[O-].S(=O)(=O)([O-])CCN1C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)CCS(=O)(=O)[O-].[Al]1([OH2])([OH2])([OH][Al]([OH]1)([OH2])([OH2])([OH2])[OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Structural characterization and photochromic behaviour of a novel compound based on a π-acidic naphthalene diimide derivative and a double hydroxide-bridged dinuclear Al^III^ aqua ion cluster
• Authors of publication: Ke, Hua; Liao, Jian-Zhen; Lu, Can-Zhong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 8.1442 ± 0.0004 Å
• b: 9.2736 ± 0.0005 Å
• c: 17.1777 ± 0.001 Å
• α: 76.525 ± 0.005°
• β: 80.08 ± 0.004°
• γ: 76.808 ± 0.004°
• Cell volume: 1218.6 ± 0.12 ų
• Cell temperature: 100 ± 0.19 K
• Ambient diffraction temperature: 100 ± 0.19 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: 0.0711
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes