Information card for entry 7007242

Structure parameters

• Formula: C42 H54 Ca N4 O2
• Calculated formula: C42 H54 Ca N4 O2
• SMILES: c1(c(cccc1C)C)[N]1=CN(c2c(cccc2C)C)[Ca]12([O]1CCCC1)([O]1CCCC1)[N](c1c(cccc1C)C)=CN2c1c(cccc1C)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: 19.3852 ± 0.0003 Å
• b: 11.1831 ± 0.0002 Å
• c: 18.1765 ± 0.0004 Å
• α: 90°
• β: 101.759 ± 0.001°
• γ: 90°
• Cell volume: 3857.73 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.408
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No