Information card for entry 7007241

Structure parameters

• Formula: C38 H46 Ca N4 O2
• Calculated formula: C38 H46 Ca N4 O2
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)([N](=CN1c1c(cccc1)C)c1c(cccc1)C)[N](=CN2c1c(cccc1)C)c1c(cccc1)C
• Title of publication: Synthesis and structural characterisation of heavy alkaline earth N,N'-bis(aryl)formamidinate complexes.
• Authors of publication: Cole, Marcus L.; Deacon, Glen B.; Forsyth, Craig M.; Konstas, Kristina; Junk, Peter C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 27
• Pages of publication: 3360 - 3367
• a: 11.2249 ± 0.0003 Å
• b: 16.7282 ± 0.0009 Å
• c: 19.6462 ± 0.001 Å
• α: 90°
• β: 105.93 ± 0.003°
• γ: 90°
• Cell volume: 3547.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1229
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No