Information card for entry 7004454

Structure parameters

• Formula: C15 H23 Cd N14 O7 P S
• Calculated formula: C15 H23 Cd N14 O7 P S
• SMILES: [Cd]12345[N](N(P(=S)(N([N]2=Cc2[n]3c[nH]c2)C)N([N]4=Cc2[n]5c[nH]c2)C)C)=Cc2[n]1c[nH]c2.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: A phosphorus-supported multisite coordination ligand containing three imidazolyl arms and its metalation behaviour. An unprecedented co-existence of mononuclear and macrocyclic dinuclear Zn(ii) complexes in the same unit cell of a crystalline lattice
• Authors of publication: Chandrasekhar, Vadapalli; Azhakar, Ramachandran; Pandian, Balasubramanian Murugesa; Boomishankar, Ramamoorthy; Steiner, Alexander
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 5962 - 5969
• a: 11.8866 ± 0.0018 Å
• b: 10.6431 ± 0.0012 Å
• c: 20.684 ± 0.003 Å
• α: 90°
• β: 93.991 ± 0.019°
• γ: 90°
• Cell volume: 2610.4 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No