Information card for entry 7006552

Structure parameters

• Formula: C18 H46 Ca2 Cl4 N12 O30
• Calculated formula: C18 H46 Ca2 Cl4 N12 O30
• SMILES: [Ca]12345678[O](=C(N)C[N]3(CC(=[O]1)N)CC(=[O]2)N)[Ca]123([O]6=C(N)C[N]8(CC(=[O]4)N)CC(=[O]5)N)([O]=C(N)C[N]3(CC(=[O]1)N)CC(=[O]72)N)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: The amide oxygen donor. Metal ion coordinating properties of the ligand nitrilotriacetamide. A thermodynamic and crystallographic study.
• Authors of publication: Clapp, Laura A.; Siddons, Chynthia J.; VanDerveer, Donald G.; Reibenspies, Joseph H.; Jones, S. Bart; Hancock, Robert D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 16
• Pages of publication: 2001 - 2007
• a: 10.485 ± 0.002 Å
• b: 11.414 ± 0.002 Å
• c: 38.059 ± 0.008 Å
• α: 90°
• β: 92.05 ± 0.03°
• γ: 90°
• Cell volume: 4551.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No