Information card for entry 1552127

Structure parameters

• Formula: C20 H18 N6 Na O5
• Calculated formula: C20 H18 N6 Na O5
• SMILES: C(#N)c1c(C#N)nc2c(n1)nc1cc3c(cc1n2)[O]1[Na]245[O]3CC[O]2CC[O]4CC[O]5CC1
• 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: 15.823 ± 0.006 Å
• b: 7.751 ± 0.003 Å
• c: 16.592 ± 0.007 Å
• α: 90°
• β: 97.807 ± 0.006°
• γ: 90°
• Cell volume: 2016 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No