Information card for entry 7023553

Structure parameters

• Formula: C112 H100 N4 O9 Zn
• Calculated formula: C112 H100 N4 O9 Zn
• SMILES: [Zn]123([O]4CCCC4)([O]4CCCC4)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5c1ccccc1)c1ccccc1)c1ccc(O)cc1)c(c2c1ccccc1)c1ccccc1)c1ccc(O)cc1)c(c3c1ccccc1)c1ccccc1)c1ccc(O)cc1)c(c6c1ccccc1)c1ccccc1)c1ccc(O)cc1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Control of the spatial arrangements of supramolecular networks based on saddle-distorted porphyrins by intermolecular hydrogen bonding.
• Authors of publication: Ishizuka, Tomoya; Sankar, Muniappan; Kojima, Takahiko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 16073 - 16079
• a: 25.353 ± 0.005 Å
• b: 11.688 ± 0.003 Å
• c: 32.746 ± 0.007 Å
• α: 90°
• β: 112.406 ± 0.003°
• γ: 90°
• Cell volume: 8971 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No