Information card for entry 4347295

Structure parameters

• Formula: C8 H14 Br2 N4 O Pt
• Calculated formula: C8 H14 Br2 N4 O Pt
• SMILES: [Pt]1(Br)(Br)([NH2][C@H]2[C@H]([NH2]1)CCCC2)(C#N)C#N.O
• Title of publication: Neutral-Type One-Dimensional Mixed-Valence Halogen-Bridged Platinum Chain Complexes with Large Charge-Transfer Band Gaps.
• Authors of publication: Otake, Ken-ichi; Otsubo, Kazuya; Sugimoto, Kunihisa; Fujiwara, Akihiko; Kitagawa, Hiroshi
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2620 - 2626
• a: 9.622 ± 0.003 Å
• b: 12.063 ± 0.004 Å
• c: 12.924 ± 0.005 Å
• α: 81.487 ± 0.004°
• β: 70.954 ± 0.004°
• γ: 77.595 ± 0.004°
• Cell volume: 1379.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No