Information card for entry 4076327

Structure parameters

• Common name: organometallic network
• Formula: C30 H25 Cr O4
• Calculated formula: C30 H25 Cr O4
• SMILES: [Cr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[cH]1[cH]%10[cH]9[cH]8[cH]7[cH]61.O=C(O)[C@@H]1C2c3c(cccc3)C(c3c2cccc3)[C@H]1C(=O)[O-].[Cr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[cH]1[cH]%10[cH]9[cH]8[cH]7[cH]61.O=C(O)[C@H]1C2c3c(cccc3)C(c3c2cccc3)[C@@H]1C(=O)[O-]
• Title of publication: Shape Takes the Lead: Templating Organic 3D-Frameworks around Organometallic Sandwich Compounds
• Authors of publication: Braga, Dario; d’Agostino, Simone; Grepioni, Fabrizia
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1688
• a: 16.3726 ± 0.0009 Å
• b: 9.9754 ± 0.0006 Å
• c: 14.5407 ± 0.0008 Å
• α: 90°
• β: 104.215 ± 0.006°
• γ: 90°
• Cell volume: 2302.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No