Information card for entry 4300001

Structure parameters

• Formula: C21 H30 Cl N5 O
• Calculated formula: C21 H32 Cl N5 O
• SMILES: [Cl-].O.[NH+]1(CCCN2Cc3cccc(CN(CCC1)Cc1cccc(C2)n1)n3)C
• Title of publication: Synthesis and Properties of Iron(II) and Manganese(II) Complexes Derived from a Topologically Constrained Pentadentate Ligand
• Authors of publication: Simon Collinson; Nathaniel W. Alcock; Ahasuya Raghunathan; Pawan K. Kahol; Daryle H. Busch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 757 - 764
• a: 9.4405 ± 0.0001 Å
• b: 13.3617 ± 0.0001 Å
• c: 16.71 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.82 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0778
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No