Information card for entry 7032514

Structure parameters

• Formula: C60 H76 Ca2 N8
• Calculated formula: C60 H76 Ca2 N8
• SMILES: [Ca]1234([N](=C(N1C(C)C)C#Cc1ccccc1)C(C)C)N(C(=N2([Ca]12([N](=C(N1C(C)C)C#Cc1ccccc1)C(C)C)[N]3(C(=N42C(C)C)C#Cc1ccccc1)C(C)C)C(C)C)C#Cc1ccccc1)C(C)C
• Title of publication: Catalytic hydroacetylenation of carbodiimides with homoleptic alkaline earth hexamethyldisilazides.
• Authors of publication: Arrowsmith, Merle; Crimmin, Mark R.; Hill, Michael S.; Lomas, Sarah L.; Heng, Myra Sae; Hitchcock, Peter B.; Kociok-Köhn, Gabriele
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 38
• Pages of publication: 14249 - 14256
• a: 10.8208 ± 0.0003 Å
• b: 16.1524 ± 0.0004 Å
• c: 17.4648 ± 0.0003 Å
• α: 96.295 ± 0.002°
• β: 94.289 ± 0.001°
• γ: 93.976 ± 0.001°
• Cell volume: 3016.36 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No