Information card for entry 7005219

Structure parameters

• Formula: C18 H13 N3 O
• Calculated formula: C18 H13 N3 O
• SMILES: n1ccccc1c1nc(cc(c1)OCC#C)c1ncccc1
• Title of publication: [n + n]-Heterometallomacrocyclic complexes (n > or = 2) prepared from platinum(II)-centred ditopic 2,2':6',2''-terpyridine ligands: dimensional cataloguing by pulsed-field gradient spin-echo NMR spectroscopy.
• Authors of publication: Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Shardlow, Ellen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 16
• Pages of publication: 1593 - 1602
• a: 3.9572 ± 0.0001 Å
• b: 12.1228 ± 0.0004 Å
• c: 14.6442 ± 0.0004 Å
• α: 87.701 ± 0.0019°
• β: 83.9528 ± 0.0019°
• γ: 82.9919 ± 0.0017°
• Cell volume: 693.12 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No