Information card for entry 2108788

Structure parameters

• Chemical name: Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)‒phenazine‒water (1/2/2)
• Formula: C72 H52 Fe2 N22 O2
• Calculated formula: C72 H52 Fe2 N22 O2
• SMILES: O.[nH+]1c2c(nc3c1cccc3)cccc2.n1c2c(nc3c1cccc3)cccc2.[Fe](C#[NH+])(C#[NH+])(C#N)(C#N)(C#[NH+])C#N.[Fe](C#[NH+])(C#N)(C#N)(C#N)(C#[NH+])C#N.c12c(cccc1)[nH+]c1ccccc1n2.c1cccc2c1nc1c(cccc1)n2.n1c2ccccc2[nH+]c2ccccc12.O
• Title of publication: Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network
• Authors of publication: Cvrtila, Ivica; Stilinović, Vladimir
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• a: 14.2252 ± 0.0006 Å
• b: 16.1364 ± 0.0006 Å
• c: 16.2813 ± 0.0007 Å
• α: 89.859 ± 0.003°
• β: 67.664 ± 0.004°
• γ: 68.977 ± 0.004°
• Cell volume: 3187.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes