Information card for entry 2006727

Structure parameters

• Common name: heptamethylenediamine
• Chemical name: 1,7-diaminoheptane
• Formula: C7 H18 N2
• Calculated formula: C7 H18 N2
• SMILES: NCCCCCCCN
• Title of publication: Heptamethylenediamine at 213K
• Authors of publication: Gotthardt, Roger; Fuhrhop, Jürgen-Hinrich; Buschmann, Jürgen; Luger, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1715 - 1717
• a: 22.806 ± 0.007 Å
• b: 6.45 ± 0.002 Å
• c: 5.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 855.1 ± 0.5 ų
• Cell temperature: 213 ± 0.2 K
• Ambient diffraction temperature: 213 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.1471
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα,Nifilter
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No