Information card for entry 2204761

Structure parameters

• Chemical name: (Z)-3,6-Diethynyl-3,6-dihydroxycyclohexa-1,4-diene
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: C1=CC(C=CC1(C#C)O)(C#C)O
• Title of publication: (<i>Z</i>)-3,6-Diethynyl-3,6-dihydroxycyclohexa-1,4-diene
• Authors of publication: Arkasish Bandyopadhyay; Babu Varghese; Sankararaman, Sethuraman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2247 - o2248
• a: 10.598 ± 0.002 Å
• b: 6.2646 ± 0.001 Å
• c: 14.153 ± 0.003 Å
• α: 90°
• β: 102.06 ± 0.02°
• γ: 90°
• Cell volume: 918.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1702
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No