Information card for entry 4101241

Structure parameters

• Common name: methyl red
• Formula: C15 H15 N3 O2
• Calculated formula: C15 H15 N3 O2
• SMILES: OC(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1
• Title of publication: 'What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid'
• Authors of publication: Jason B. Benedict; Dawn E. Cohen; Scott Lovell; Andrew L. Rohl; Bart Kahr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 8.237 ± 0.0005 Å
• b: 8.499 ± 0.0006 Å
• c: 11.211 ± 0.001 Å
• α: 92.478 ± 0.003°
• β: 110.281 ± 0.003°
• γ: 113.705 ± 0.003°
• Cell volume: 658.66 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No