Information card for entry 4511199

Structure parameters

• Formula: C56 H32 I4 N6 O6 Sn
• Calculated formula: C56 H32 I4 N6 O6 Sn
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Sn](n23)(Oc1ccc(cc1)N(=O)=O)(n67)([n]45)Oc1ccc(cc1)N(=O)=O)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I
• Title of publication: Exploring Supramolecular Self-Assembly of Metalloporphyrin Tectons by Halogen Bonding. 2
• Authors of publication: Nandi, Goutam; Titi, Hatem M.; Goldberg, Israel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3557
• a: 10.9162 ± 0.0007 Å
• b: 12.1614 ± 0.0008 Å
• c: 13.2689 ± 0.0009 Å
• α: 63.262 ± 0.002°
• β: 83.086 ± 0.002°
• γ: 69.742 ± 0.002°
• Cell volume: 1474.55 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1276
• 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