Information card for entry 1518558

Structure parameters

• Formula: C7 H6 I Na O3
• Calculated formula: C7 H4 I Na O3
• SMILES: C(=O)(c1cc(ccc1)I)[O-].[Na+].O
• Title of publication: Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).
• Authors of publication: Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 4
• Pages of publication: 1768 - 1777
• a: 6.86202 ± 0.00014 Å
• b: 7.02675 ± 0.00017 Å
• c: 18.4262 ± 0.0003 Å
• α: 84.11 ± 0.0013°
• β: 82.711 ± 0.0011°
• γ: 89.611 ± 0.0014°
• Cell volume: 876.62 ± 0.03 ų
• Cell temperature: 107 K
• Ambient diffraction temperature: 107 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: 0.0962
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No