Information card for entry 7041163

Structure parameters

• Formula: C42 H29 Br Fe N6 O P
• Calculated formula: C42 H29 Br Fe N6 O P
• SMILES: [Fe]12(C#N)(C#N)(C#N)[n]3c(Br)cccc3C(=O)N1c1cccc3ccc[n]2c13.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tuning of chain chirality by interchain stacking forces and the structure-property relationship in coordination systems constructed by meridional Fe(III) cyanide and Mn(III) Schiff bases.
• Authors of publication: Sohn, Ah Ram; Lim, Kwang Soo; Kang, Dong Won; Song, Jeong Hwa; Koh, Eui Kwan; Moon, Dohyun; Hong, Chang Seop
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19416 - 19427
• a: 8.917 ± 0.0018 Å
• b: 14.417 ± 0.003 Å
• c: 14.577 ± 0.003 Å
• α: 109.84 ± 0.03°
• β: 96.49 ± 0.03°
• γ: 98.1 ± 0.03°
• Cell volume: 1718.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No