Information card for entry 1551214

Structure parameters

• Formula: C44 H86 B2 Ca N16 O4 P4
• Calculated formula: C44 H86 B2 Ca N16 O4 P4
• SMILES: N(C)(C)P(=[O][Ca]1(N2B(B3N1c1c4c(N3)cccc4ccc1)Nc1cccc3c1c2ccc3)([O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C.P(=O)(N(C)C)(N(C)C)N(C)C
• Title of publication: Alkaline-earth metallacyclic complexes bearing a diborane-bridged tetraamide ligand: synthesis, structure and fluorescence property.
• Authors of publication: Li, Nan; Zhao, Zifeng; Yu, Chao; Wu, Botao; Bian, Zuqiang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 25
• Pages of publication: 9067 - 9071
• a: 22.1723 ± 0.0009 Å
• b: 14.0207 ± 0.0005 Å
• c: 20.0498 ± 0.0008 Å
• α: 90°
• β: 106.43 ± 0.004°
• γ: 90°
• Cell volume: 5978.4 ± 0.4 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1004
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No