Information card for entry 4082727

Structure parameters

• Formula: C53 H72 Ca N6
• Calculated formula: C53 H72 Ca N6
• SMILES: [Ca]1234(N(/C(=N\c5c(cccc5C(C)C)C(C)C)C(C)(C)C)Cc5[n]1cccc5)N(C(=N[C]13=[C]4(C=CC=C1C(C)C)C(C)C)C(C)(C)C)Cc1[n]2cccc1.c1ccccc1C
• Title of publication: Structural Evidence of Strong Calcium−π Interactions to Aryl Substituents Stabilized by Coexistent Agostic Bonds to Alkyl Groups
• Authors of publication: Loh, Claas; Seupel, Susanne; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1480
• a: 12.4681 ± 0.0002 Å
• b: 10.7533 ± 0.0002 Å
• c: 18.5863 ± 0.0003 Å
• α: 90°
• β: 98.318 ± 0.001°
• γ: 90°
• Cell volume: 2465.71 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No