Information card for entry 7030359

Structure parameters

• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: O(CCCC#C)c1c(c(ccc1)C#N)C#N
• Title of publication: The synthesis and characterization of nonperipherally tetra terminal alkynyl substituted phthalocyanines and glycoconjugation via the click reaction.
• Authors of publication: Kanat, Zeliha; Dinçer, Hatice
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8654 - 8663
• a: 4.4256 ± 0.0006 Å
• b: 7.6883 ± 0.001 Å
• c: 17.242 ± 0.002 Å
• α: 77.679 ± 0.004°
• β: 84.616 ± 0.005°
• γ: 74.348 ± 0.004°
• Cell volume: 551.49 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No