Information card for entry 7044905

Structure parameters

• Formula: C18 H12 Ca N8 O5
• Calculated formula: C18 H12 Ca N8 O5
• SMILES: c1([cH-]c(c(c1C#N)C#N)C#N)C#N.[Ca+2].O.O.O.O.c1([cH-]c(c(c1C#N)C#N)C#N)C#N.O
• Title of publication: Structural diversity in the alkaline earth metal compounds of tetra and pentacyanocyclopentadienide.
• Authors of publication: Nimax, Patrick R.; Sünkel, Karlheinz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 409 - 417
• a: 7.183 ± 0.0002 Å
• b: 21.9235 ± 0.0008 Å
• c: 7.4531 ± 0.0003 Å
• α: 90°
• β: 115.695 ± 0.001°
• γ: 90°
• Cell volume: 1057.63 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No