Information card for entry 7210796

Structure parameters

• Formula: C20 H17 N3 Ni O8
• Calculated formula: C20 H17 N3 Ni O8
• SMILES: [Ni]123([OH]C(O)(c4[n]1cccc4)c1[n]3cccc1)(OC(=O)c1[n]2cc(cc1)C(=O)[O-])[OH]C.OC
• 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: 8.23 ± 0.003 Å
• b: 10.54 ± 0.004 Å
• c: 14.14 ± 0.003 Å
• α: 97.46 ± 0.02°
• β: 99.97 ± 0.03°
• γ: 109.71 ± 0.03°
• Cell volume: 1113.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No