Information card for entry 4320114

Structure parameters

• Formula: C48 H65 N25 O31 Zn4
• Calculated formula: C48 H65 N25 O31 Zn4
• SMILES: [Zn]123([O]4[Zn]56([O]7[Zn]89%10([O]%11[Zn]%12%13([O]1=C(N[N]%12=C(N)c1[n]%13cccc1)c1[n]3cccc1)([OH2])[n]1ccccc1C%11=N[N]8=C(N)c1[n]9cccc1)[N](N=C7c1[n]6cccc1)=C(N)c1[n]%10cccc1)([OH2])[N](N=C4c1[n]2cccc1)=C(N)c1[n]5cccc1)([OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Pentanuclear Homoleptic M5L6 (M = Mn(II), Co(II), Zn(II)) Complexes Formed by Strict Self-Assembly
• Authors of publication: Craig J. Matthews; Laurence K. Thompson; Stewart R. Parsons; Zhiqiang Xu; David O. Miller; Sarah L. Heath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4448 - 4454
• a: 14.8222 ± 0.0007 Å
• b: 21.408 ± 0.001 Å
• c: 21.6197 ± 0.0009 Å
• α: 90°
• β: 90.698 ± 0.001°
• γ: 90°
• Cell volume: 6859.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No