Information card for entry 7036344

Structure parameters

• Formula: C74 H64 Br2 Mn2 N4 O8
• Calculated formula: C74 H64 Br2 Mn2 N4 O8
• SMILES: C(#[O])[Mn]1(C#[O])([n]2ccc(cc2)CCCc2cc[n](cc2)[Mn](C#[O])(C#[O])(C#[O])([n]2ccc(CCCc3cc[n]1cc3)cc2)Br)(C#[O])Br.O=C(C)C.c12c3c(c4c(cccc4)c2cccc1)cccc3.O=C(C)C.c12ccccc1c1ccccc1c1ccccc21
• Title of publication: Self-assembly of a fac-Mn(CO)3-core containing dinuclear metallacycles using flexible ditopic linkers.
• Authors of publication: Karthikeyan, S.; Nagarajaprakash, R.; Satheesh, Garisekurthi; Ashok Kumar, Chowan; Manimaran, Bala
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 17389 - 17398
• a: 14.3438 ± 0.001 Å
• b: 10.199 ± 0.0008 Å
• c: 22.1532 ± 0.001 Å
• α: 90°
• β: 95.416 ± 0.004°
• γ: 90°
• Cell volume: 3226.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No