Information card for entry 4309021

Structure parameters

• Formula: C37 H74 Cl6 N8 O6
• Calculated formula: C37 H74 Cl6 N8 O6
• SMILES: N12CC[NH2+]Cc3ccc(cc3)C[NH2+]CCN(CC[NH2+]Cc3ccc(cc3)C[NH2+]CC1)CC[NH2+]Cc1ccc(C[NH2+]CC2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.OC.O.O.O.O
• Title of publication: Tritopic (Cascade) and Ditopic Complexes of Halides with an Azacryptand
• Authors of publication: Md. Alamgir Hossain; Paula Morehouse; Douglas Powell; Kristin Bowman-James
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2143 - 2149
• a: 11.4706 ± 0.0006 Å
• b: 15.7895 ± 0.0009 Å
• c: 27.0054 ± 0.0015 Å
• α: 90°
• β: 101.164 ± 0.002°
• γ: 90°
• Cell volume: 4798.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No