Information card for entry 4511207

Structure parameters

• Formula: C50 H28 Br4 Mo N5 O3
• Calculated formula: C50 H28 Br4 Mo N5 O3
• SMILES: [Mo]123(=O)(OC(=O)c4ccncc4)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=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: 29.6929 ± 0.001 Å
• b: 14.6788 ± 0.0004 Å
• c: 22.636 ± 0.0008 Å
• α: 90°
• β: 110.222 ± 0.001°
• γ: 90°
• Cell volume: 9257.9 ± 0.5 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: 0.0714
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No