Information card for entry 7222447

Structure parameters

• Formula: C16 H13 N5 O
• Calculated formula: C16 H13 N5 O
• SMILES: c1ccc2ccc3cccnc3c2n1.c1(=O)[nH]ccc(n1)N
• 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: 20.798 ± 0.002 Å
• b: 9.502 ± 0.0005 Å
• c: 14.4536 ± 0.0016 Å
• α: 90°
• β: 100.8 ± 0.009°
• γ: 90°
• Cell volume: 2805.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1417
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No