Information card for entry 1552128

Structure parameters

• Formula: C53 H70 Mg2 N6
• Calculated formula: C53 H70 Mg2 N6
• SMILES: [Mg]1(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)([Mg]1N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)=C1N(C)C(C)=C(N1C)C
• Title of publication: One-dimensional single-helix coordination polymer self-assembled by a crown-ether appended-N-heteroacene radical anion.
• Authors of publication: Isoda, Kyosuke; Takahashi, Hinako; Mutoh, Yuichiro; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 35
• Pages of publication: 13125 - 13129
• a: 12.7134 ± 0.0009 Å
• b: 12.8099 ± 0.001 Å
• c: 33.101 ± 0.003 Å
• α: 86.539 ± 0.002°
• β: 79.62 ± 0.002°
• γ: 72.556 ± 0.002°
• Cell volume: 5058.5 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.198
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No