Information card for entry 2212020

Structure parameters

• Chemical name: Methanol{tris[2-(2-pyridylmethyleneamino)ethyl]amino-κ^7^N}calcium(II) bis(perchlorate) methanol solvate
• Formula: C26 H35 Ca Cl2 N7 O10
• Calculated formula: C26 H35 Ca Cl2 N7 O10
• SMILES: [Ca]123456([n]7c(C=[N]2CC[N]3(CC[N]4=Cc2[n]1cccc2)CC[N]5=Cc1[n]6cccc1)cccc7)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Methanol{tris[2-(2-pyridylmethyleneamino)ethyl]amino-κ^7^<i>N</i>}calcium(II) bis(perchlorate) methanol solvate
• Authors of publication: He, Hong-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m521 - m522
• a: 18.3264 ± 0.0005 Å
• b: 16.3163 ± 0.0004 Å
• c: 10.9066 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3261.28 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes