Information card for entry 4512934

Structure parameters

• Formula: C42 H24 I2 N6
• Calculated formula: C42 H24 I2 N6
• SMILES: C1(=c2ccc(=C(c3nc(=C(c4ccc(C(=c5ccc1n5)c1ccncc1)[nH]4)c1ccc(cc1)I)cc3)c1ccncc1)[nH]2)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: 6.3885 ± 0.0003 Å
• b: 22.3246 ± 0.0016 Å
• c: 28.971 ± 0.002 Å
• α: 90°
• β: 91.98 ± 0.002°
• γ: 90°
• Cell volume: 4129.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No