Information card for entry 7225011

Structure parameters

• Formula: C42 H54 Cl6 N10 Pt
• Calculated formula: C42 H54 Cl6 N10 Pt
• SMILES: c1ccc(cc1)[N]1=C(N)N(C(=[NH][Pt]21[N](c1ccccc1)=C(N(c1ccccc1)C(=[NH]2)N1CCCCC1)N)N1CCCCC1)c1ccccc1.C(CCl)Cl.[Cl-].C(CCl)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: 9.3446 ± 0.0005 Å
• b: 9.4052 ± 0.0006 Å
• c: 26.2178 ± 0.0017 Å
• α: 90°
• β: 92.274 ± 0.003°
• γ: 90°
• Cell volume: 2302.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No