Information card for entry 7044901

Structure parameters

• Formula: C20 H20 Mg N10 O10
• Calculated formula: C20 H20 Mg N10 O10
• SMILES: [c-]1(C#N)c(c(c(c1C#N)C#N)C#N)C#N.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.[c-]1(c(c(c(c1C#N)C#N)C#N)C#N)C#N.O.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: 12.147 ± 0.0003 Å
• b: 6.6285 ± 0.0002 Å
• c: 17.9227 ± 0.0005 Å
• α: 90°
• β: 97.458 ± 0.001°
• γ: 90°
• Cell volume: 1430.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No