Information card for entry 7020371

Structure parameters

• Formula: C21 H24 N10 O
• Calculated formula: C21 H24 N10 O
• SMILES: c1ncc(/C=N/N(C)c2cc(nc(c3ccccc3)n2)N(C)/N=C/c2c[nH]cn2)[nH]1.CO
• Title of publication: Self-ordering of metallogrid complexes via directed hydrogen-bonding.
• Authors of publication: Stefankiewicz, Artur R.; Rogez, Guillaume; Harrowfield, Jack; Sobolev, Alexandre N.; Madalan, Augustin; Huuskonen, Juhani; Rissanen, Kari; Lehn, Jean-Marie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 45
• Pages of publication: 13848 - 13855
• a: 9.0437 ± 0.0007 Å
• b: 15.1679 ± 0.001 Å
• c: 16.2868 ± 0.0013 Å
• α: 90°
• β: 92.566 ± 0.004°
• γ: 90°
• Cell volume: 2231.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.26
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No