Information card for entry 2311713

Structure parameters

• Formula: C22 H22 F N9 O2
• Calculated formula: C22 H22 F N9 O2
• SMILES: c1(ccccc1Cn1c2c(cccn2)c(c2nc(c(c(n2)N)N(C)C(=O)OC)N)n1)F.C(#N)C
• Title of publication: Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.
• Authors of publication: Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 891 - 898
• a: 8.4657 ± 0.0005 Å
• b: 11.4408 ± 0.0008 Å
• c: 13.1812 ± 0.0009 Å
• α: 112.419 ± 0.002°
• β: 90.914 ± 0.003°
• γ: 93.446 ± 0.002°
• Cell volume: 1176.99 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No