Information card for entry 7205309

Structure parameters

• Common name: (sebacic acid).(N'-(propan-2-ylidene)nicotinohydrazide)2
• Chemical name: (sebacic acid).(N'-(propan-2-ylidene)nicotinohydrazide)2
• Formula: C28 H40 N6 O6
• Calculated formula: C28 H40 N6 O6
• SMILES: c1(cnccc1)C(=O)NN=C(C)C.OC(=O)CCCCCCCCC(=O)O.c1(cnccc1)C(=O)NN=C(C)C
• Title of publication: Covalent assistance to supramolecular synthesis: directing the supramolecular assembly of co-crystals by in situ modification of hydrogen bonding functionality
• Authors of publication: Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 55
• a: 5.0707 ± 0.0001 Å
• b: 44.5556 ± 0.0008 Å
• c: 6.3992 ± 0.0001 Å
• α: 90°
• β: 94.587 ± 0.002°
• γ: 90°
• Cell volume: 1441.13 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No