Information card for entry 7018476

Structure parameters

• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• SMILES: n1ccc(cc1)c1ccc(cc1)C(=O)O
• Title of publication: A new class of thermo- and solvatochromic metal-organic frameworks based on 4-(pyridin-4-yl)benzoic acid.
• Authors of publication: Mehlana, Gift; Bourne, Susan A.; Ramon, Gaëlle
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 4224 - 4231
• a: 10.7482 ± 0.0012 Å
• b: 11.7997 ± 0.0013 Å
• c: 14.7279 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1867.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No