Information card for entry 7225014

Structure parameters

• Formula: C42 H46 Cl14 D2 N10 Pt
• Calculated formula: C42 H50 Cl14 N10 Pt
• SMILES: [NH]1[Pt]2([N](=C(N)N(C=1N1CCCCC1)c1ccccc1)c1ccccc1)[N](c1ccccc1)=C(N(c1ccccc1)C(=[NH]2)N1CCCCC1)N.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
• 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: 13.1946 ± 0.0002 Å
• b: 17.8886 ± 0.0002 Å
• c: 23.6588 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5584.26 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No