Information card for entry 1518967

Structure parameters

• Formula: C15 H10 Br2 N2 O2
• Calculated formula: C15 H10 Br2 N2 O2
• SMILES: Brc1cnc2c(c1)c1OC(Oc1c1cc(Br)cnc21)(C)C
• Title of publication: Optimized synthesis of a tert-butyl-phenyl-substituted tetrapyridophenazine ligand and its Ru(ii) complexes and determination of dimerization behaviour of the complexes through supramolecular "Fingerhakel".
• Authors of publication: Ritter, K.; Pehlken, C.; Sorsche, D.; Rau, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8889 - 8905
• a: 6.9502 ± 0.0007 Å
• b: 10.2517 ± 0.0009 Å
• c: 10.6485 ± 0.0009 Å
• α: 82.56 ± 0.007°
• β: 78.404 ± 0.008°
• γ: 75.662 ± 0.008°
• Cell volume: 717.54 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No