Information card for entry 7110705

Structure parameters

• Chemical name: N-cyclohexyl-N'-(butylaminocarbonyl)squaramide
• Formula: C15 H23 N3 O3
• Calculated formula: C15 H23 N3 O3
• SMILES: O=C1C(=C(NC(=O)NCCCC)C1=O)NC1CCCCC1
• Title of publication: The N-carbamoyl squaramide dimer: a compact, strongly associated H-bonding motif
• Authors of publication: Davis, Anthony P.; Draper, Sylvia M.; Dunne, Gavin; Ashton, Peter
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 2265
• a: 5.98 ± 0.0004 Å
• b: 9.509 ± 0.0005 Å
• c: 14.1543 ± 0.0008 Å
• α: 89.694 ± 0.006°
• β: 81.471 ± 0.005°
• γ: 87.322 ± 0.005°
• Cell volume: 795.1 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1575
• Weighted residual factors for significantly intense reflections: 0.125
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No