Information card for entry 4511206

Structure parameters

• Formula: C50 H27 Br5 Mo N5 O3
• Calculated formula: C50 H27 Br5 Mo N5 O3
• SMILES: [Mo]123(OC(=O)c4cc(Br)cnc4)(=O)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(Br)cc1)cc2)c1ccc(Br)cc1)cc3)c1ccc(Br)cc1)cc6)c1ccc(Br)cc1
• 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: 9.8873 ± 0.0004 Å
• b: 16.2858 ± 0.0006 Å
• c: 16.7259 ± 0.0007 Å
• α: 109.494 ± 0.002°
• β: 105.496 ± 0.002°
• γ: 105.315 ± 0.002°
• Cell volume: 2253.97 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No