Information card for entry 7212419

Structure parameters

• Formula: C44 H30 N8 Ni
• Calculated formula: C44 H30 N8 Ni
• SMILES: c1ccc2C(=c3ccc[n]3[Ni]3(n12)n1cccc1C(=c1ccc[n]31)c1ccc(cc1)c1c[nH]c2ncccc12)c1ccc(cc1)c1c[nH]c2ncccc12
• Title of publication: Combination of hydrogen and coordination bonding for the construction of one-dimensional networks based on a 7-azaindole appended dipyrrin
• Authors of publication: Pogozhev, Dmitry; Baudron, Stéphane A.; Hosseini, Mir Wais
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2238
• a: 12.724 ± 0.0006 Å
• b: 14.9607 ± 0.0007 Å
• c: 9.1463 ± 0.0004 Å
• α: 90°
• β: 109.72 ± 0.002°
• γ: 90°
• Cell volume: 1638.98 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No