Information card for entry 7221827

Structure parameters

• Common name: Cyt:phen
• Chemical name: Cytosine:1,-10-phenanthroline
• Formula: C16 H13 N5 O
• Calculated formula: C16 H13 N5 O
• SMILES: [nH]1c(=O)nc(cc1)N.c1ccc2ccc3cccnc3c2n1
• Title of publication: Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation
• Authors of publication: Hoxha, Kreshnik; Case, David H.; Day, Graeme M.; Prior, Timothy J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 37
• Pages of publication: 7130
• a: 20.765 ± 0.002 Å
• b: 9.4741 ± 0.0005 Å
• c: 14.1307 ± 0.0013 Å
• α: 90°
• β: 101.612 ± 0.008°
• γ: 90°
• Cell volume: 2723 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No