Information card for entry 7029579

Structure parameters

• Formula: C30 H54 Ca O
• Calculated formula: C30 H54 Ca O
• SMILES: [Ca]12345678(C[C]1(=[CH]2[C]3(=[CH2]4)C(C)(C)C)C(C)(C)C)(C[C]5(=[CH]6[C]7(=[CH2]8)C(C)(C)C)C(C)(C)C)[O]1CCCC1
• Title of publication: Pentadienyl chemistry of the heavy alkaline-earth metals revisited.
• Authors of publication: Reiners, Matthias; Fecker, Ann Christin; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6614 - 6617
• a: 9.9014 ± 0.0002 Å
• b: 21.7075 ± 0.0004 Å
• c: 14.4003 ± 0.0003 Å
• α: 90°
• β: 105.501 ± 0.002°
• γ: 90°
• Cell volume: 2982.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No