Information card for entry 4305802

Structure parameters

• Common name: compound 1, polymorph beta
• Formula: C18 H18 Cr N3 O6
• Calculated formula: C18 H18 Cr N3 O6
• SMILES: CC1=C(C#N)C(C)=[O][Cr]23(O1)(OC(=C(C(C)=[O]3)C#N)C)[O]=C(C)C(=C(C)O2)C#N
• Title of publication: Bimetallic Coordination Polymers via Combination of Substitution-Inert Building Blocks and Labile Connectors
• Authors of publication: Malgorzata Kondracka; Ulli Englert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10246 - 10257
• a: 10.5565 ± 0.0004 Å
• b: 10.5565 ± 0.0004 Å
• c: 10.2081 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 985.18 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No