Information card for entry 1515637

Structure parameters

• Formula: C56 H88 N32 Ni4 O16
• Calculated formula: C56 H88 N32 Ni4 O16
• SMILES: [Ni]1234(ON(=[O]1)=O)n1c[n]5[Ni]67(ON(=O)=[O]6)([N]6=C(NCCC6)c5c1C1NCCC[N]2=1)[N]1=C(NCCC1)c1[n]7cn2[Ni]56(ON(=[O]5)=O)(n5c[n]7[Ni]89(ON(=[O]8)=O)([N]8=C(NCCC8)c7c5C5NCCC[N]6=5)[N]5=C(NCCC5)c5[n]9cn4c5C4=[N]3CCCN4)[N]3=C(NCCC3)c12.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Insight into the construction of metal‒organic polyhedra: metal‒organic cubes as a case study
• Authors of publication: Alkordi, Mohamed H.; Belof, Jonathan L.; Rivera, Edwin; Wojtas, Lukasz; Eddaoudi, Mohamed
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1695
• a: 17.3775 ± 0.0012 Å
• b: 17.494 ± 0.0012 Å
• c: 24.6892 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7505.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No