Information card for entry 7034609

Structure parameters

• Formula: C44 H60 Ca N6 O2
• Calculated formula: C44 H60 Ca N6 O2
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)([N](=NN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](=NN2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: 1,3-Bis(2,4,6-trimethylphenyl)triazenides of potassium, magnesium, calcium, and strontium.
• Authors of publication: Kalden, Diana; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 8089 - 8099
• a: 18.3905 ± 0.0002 Å
• b: 13.2908 ± 0.0002 Å
• c: 18.6905 ± 0.0002 Å
• α: 90°
• β: 114.468 ± 0.001°
• γ: 90°
• Cell volume: 4158.14 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No