Information card for entry 2013826

Structure parameters

• Chemical name: bis(N,N-di-n-hexyldithiocarbamato-κ^2^S,S')bis(1,10-phenanthroline- κ^2^N,N')calcium(II)
• Formula: C50 H68 Ca N6 S4
• Calculated formula: C50 H68 Ca N6 S4
• SMILES: [Ca]12([n]3c4c5[n]1cccc5ccc4ccc3)[n]1c3c4[n]2cccc4ccc3ccc1.S=C([S-])N(CCCCCC)CCCCCC.S=C([S-])N(CCCCCC)CCCCCC
• Title of publication: Phenanthroline complexes of zinc and calcium carbamates
• Authors of publication: Reck, Günter; Becker, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m134 - m136
• a: 11.875 ± 0.004 Å
• b: 13.129 ± 0.002 Å
• c: 17.547 ± 0.004 Å
• α: 72.29 ± 0.01°
• β: 80.91 ± 0.02°
• γ: 84.2 ± 0.02°
• Cell volume: 2569.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes