Information card for entry 7003603

Structure parameters

• Formula: C72 H98 Ca2 N6
• Calculated formula: C72 H98 Ca2 N6
• SMILES: [Ca]12([N](c3c(C(C)C)cccc3C(C)C)=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)[NH](Cc1ccccc1)[Ca]1([N](c3c(C(C)C)cccc3C(C)C)=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)[NH]2Cc1ccccc1
• Title of publication: Reversibility in the protonolysis of a β-diketiminate stabilised calcium bis(trimethylsilyl)amide with benzylamine
• Authors of publication: Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Kociok-Köhn, Gabriele; Lachs, Jennifer R.; Procopiou, Panayiotis A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 10
• Pages of publication: 1292 - 1294
• a: 11.5238 ± 0.0002 Å
• b: 20.5104 ± 0.0003 Å
• c: 14.4226 ± 0.0003 Å
• α: 90°
• β: 94.666 ± 0.001°
• γ: 90°
• Cell volume: 3397.6 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No