Information card for entry 4512931

Structure parameters

• Formula: C54 H32 I4 N6 O2 Sn
• Calculated formula: C54 H32 I4 N6 O2 Sn
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Sn](n23)([n]45)(Oc1cccnc1)(n67)Oc1cccnc1)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I
• Title of publication: Exploring Supramolecular Self-Assembly of Tetraarylporphyrins by Halogen Interactions. 3. Tin(L)2(A2B2-Porphyrin) Arrays Supported by Concerted Halogen and Hydrogen Bonding
• Authors of publication: Titi, Hatem M.; Nandi, Goutam; Tripuramallu, Bharat Kumar; Goldberg, Israel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 3063
• a: 26.1417 ± 0.0006 Å
• b: 9.2708 ± 0.0002 Å
• c: 25.2635 ± 0.0006 Å
• α: 90°
• β: 107.854 ± 0.001°
• γ: 90°
• Cell volume: 5827.9 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No