Information card for entry 7216073

Structure parameters

• Formula: C12 H31 N11 O11 S3 Zn2
• Calculated formula: C12 H31 N11 O11 S3 Zn2
• SMILES: [Zn]12([S]=C(NCC)N[NH2]2)(OC(=O)CC(=[O][Zn]23([S]=C(NCC)N[NH2]3)[S]=C(NCC)N[NH2]2)O1)[OH2].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: The structural influence of ligand coordination and hydrogen bonding capabilities in the crystal engineering of metal thiosemicarbazide compounds with malonate
• Authors of publication: Burrows, Andrew D.; Harrington, Ross W.; Mahon, Mary F.; Teat, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 64
• Pages of publication: 388
• a: 7.355 ± 0.0002 Å
• b: 12.149 ± 0.0002 Å
• c: 16.809 ± 0.0004 Å
• α: 105.745 ± 0.0009°
• β: 96.956 ± 0.002°
• γ: 104.237 ± 0.002°
• Cell volume: 1372.53 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No