Information card for entry 7210798

Structure parameters

• Formula: C18 H19 N3 Ni O9
• Calculated formula: C18 H19 N3 Ni O9
• SMILES: c12ccc(c[n]2[Ni]23([n]4ccccc4C(c4cccc[n]24)([OH]3)O)(OC1=O)[OH2])C(=O)[O-].O.O
• Title of publication: Host‒guest chemistry of NiII coordination compounds with PDC and (py)2CO: reversible crystal-to-amorphous transformations induced by solvent exchange
• Authors of publication: Calderón-Casado, Ainhoa; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Arriortua, María-Isabel
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 5134
• a: 8.8297 ± 0.0001 Å
• b: 7.4138 ± 0.0001 Å
• c: 29.8081 ± 0.0004 Å
• α: 90°
• β: 96.841 ± 0.001°
• γ: 90°
• Cell volume: 1937.39 ± 0.04 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: 0.0449
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No