Information card for entry 4075655

Structure parameters

• Formula: C76 H96 Ca2 N4
• Calculated formula: C76 H96 Ca2 N4
• SMILES: [Ca]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#Cc1ccc(cc1)C)[Ca]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C]2#Cc1ccc(cc1)C
• Title of publication: Dimerization of β-Diketiminato Calcium Complexes through Dihapto-Acetylide Ligation
• Authors of publication: Avent, Anthony G.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1184
• a: 14.9183 ± 0.0003 Å
• b: 13.1452 ± 0.0002 Å
• c: 18.3729 ± 0.0004 Å
• α: 90°
• β: 103.916 ± 0.001°
• γ: 90°
• Cell volume: 3497.25 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No