Information card for entry 2100786

Structure parameters

• Formula: C12 H8 O4
• Calculated formula: C12 H8 O4
• SMILES: OC(=O)c1c(ccc2c1cccc2)C(=O)O
• Title of publication: 1,2-Naphthalenedicarboxylic acid: structures of channel clathrates and an unsolvated crystalline phase
• Authors of publication: Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 290 - 297
• a: 9.027 ± 0.001 Å
• b: 9.234 ± 0.001 Å
• c: 7.256 ± 0.001 Å
• α: 106.08 ± 0.01°
• β: 90.79 ± 0.01°
• γ: 111.8 ± 0.01°
• Cell volume: 534.97 ± 0.12 ų
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No