Information card for entry 7214270

Structure parameters

• Common name: MBDA-Form-I
• Chemical name: 4,4'-Methylene-bis(2,6-dimethylaniline)
• Formula: C17 H22 N2
• Calculated formula: C17 H22 N2
• SMILES: c1(c(c(cc(c1)Cc1cc(c(c(c1)C)N)C)C)N)C
• Title of publication: Steric guided anomalous thermal expansion in a dimorphic organic system
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2340
• a: 8.2145 ± 0.0007 Å
• b: 9.0601 ± 0.0006 Å
• c: 11.4225 ± 0.0008 Å
• α: 93.69 ± 0.006°
• β: 110.215 ± 0.007°
• γ: 108.361 ± 0.007°
• Cell volume: 742.68 ± 0.11 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No