Information card for entry 4511203

Structure parameters

• Formula: C49 H27 I4 Mo N6 O3
• Calculated formula: C49 H27 I4 Mo N6 O3
• SMILES: [Mo]123([n]4c5C(=c6ccc(=C(c7ccc(=C(c8ccc(C(=c4cc5)c4ccc(cc4)I)n18)c1ccc(cc1)I)[n]27)c1ccc(cc1)I)n36)c1ccc(cc1)I)(=O)OC(=O)c1cncnc1
• 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: 15.8194 ± 0.0005 Å
• b: 16.4413 ± 0.0005 Å
• c: 22.4957 ± 0.0008 Å
• α: 75.395 ± 0.002°
• β: 71.085 ± 0.002°
• γ: 87.063 ± 0.002°
• Cell volume: 5353.2 ± 0.3 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: 0.0681
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No