Information card for entry 7012345

Structure parameters

• Formula: C10 H24 Cl2 N2 O2
• Calculated formula: C10 H24 Cl2 N2 O2
• SMILES: [Cl-].[Cl-].[NH2+]1[C@H]2[C@H]([NH2+]CCOCC1)CCCC2.O
• Title of publication: Synthesis of C2-symmetric aza- and azaoxa-macrocyclic ligands derived from (1R,2R)-1,2-diaminocyclohexane and their applications in catalysisBased on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands.
• Authors of publication: Pulacchini, Sonia; Sibbons, Kevin F.; Shastri, Kirtida; Motevalli, Majid; Watkinson, Michael; Wan, Hayley; Whiting, Andrew; Lightfoot, Andrew P.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 2043
• a: 7.9736 ± 0.0004 Å
• b: 12.2913 ± 0.0006 Å
• c: 14.1517 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.95 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No