Information card for entry 7225012

Structure parameters

• Formula: C40 H50 Cl6 N10 Pt
• Calculated formula: C40 H50 Cl6 N10 Pt
• SMILES: [Pt]12([NH]=C(N(C(=[N]1c1ccccc1)N)c1ccccc1)N1CCCCC1)[NH](c1ccccc1)=C(N(c1ccccc1)C(=[NH]2)N1CCCCC1)N.[Cl-].[Cl-].ClCCl.ClCCl
• Title of publication: Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.
• Authors of publication: Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 14104 - 14112
• a: 12.9443 ± 0.0005 Å
• b: 13.0808 ± 0.0005 Å
• c: 15.1903 ± 0.0006 Å
• α: 109.653 ± 0.002°
• β: 113.249 ± 0.002°
• γ: 92.7 ± 0.002°
• Cell volume: 2176.92 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No