Information card for entry 7105859

Structure parameters

• Formula: C30 H38 N6 O2
• Calculated formula: C30 H38 N6 O2
• SMILES: c12c3ccccc3c(n2)N[C@H]2CCC[C@H](C2)Nc2c3ccccc3c(n2)=N[C@H]2CCC[C@H](C2)N=1.CO.CO
• Title of publication: Cyclohexylcyanine: a new aliphatic phthalocyanine analogue
• Authors of publication: Costa, Roshinee; Ziegler, Christopher J.
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 982 - 984
• a: 14.575 ± 0.003 Å
• b: 10.495 ± 0.002 Å
• c: 17.554 ± 0.004 Å
• α: 90°
• β: 90.575 ± 0.004°
• γ: 90°
• Cell volume: 2685 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No