Information card for entry 4067548

Structure parameters

• Chemical name: Ca{C(Me2pz)3}2
• Formula: C44 H54 Ca N12
• Calculated formula: C44 H54 Ca N12
• SMILES: [Ca]1234([n]5n(c(cc5C)C)[C-](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)[n]1n(c(cc1C)C)[C-](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C.c1ccccc1.c1ccccc1
• Title of publication: Syntheses and Structural Diversity of Group 2 and Group 12 Tris(pyrazolyl)methaneand Zwitterionic Tris(pyrazolyl)methanideCompounds
• Authors of publication: Cushion, Michael G.; Meyer, Jens; Heath, Alex; Schwarz, Andrew D.; Fernández, Ignacio; Breher, Frank; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1174
• a: 8.483 ± 0.0002 Å
• b: 10.2774 ± 0.0003 Å
• c: 24.3896 ± 0.0009 Å
• α: 90°
• β: 93.2483 ± 0.0011°
• γ: 90°
• Cell volume: 2122.95 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0588
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No