Information card for entry 7128965

Structure parameters

• Formula: C582 H468 B4 F16 Fe20 N146 O2
• Calculated formula: C582 H468 B4 F16 Fe20 N146 O2
• SMILES: [Fe]12345[n]6n(c(cc6C)C)c6[n]1c(ccc6)c1n2c([n]2[Fe]678([n]9c(c12)cccc9)[n]1c(n2[Fe]9%10%11([n]%12n(c(cc%12C)C)c%12[n]9c(ccc%12)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%10c(ccc1)c1n%11c([n]2[Fe]69([n]%10c(c12)cccc%10)([n]1c(n2[Fe]%10%11%12([n]%13n(c(cc%13C)C)c%13[n]%10c(ccc%13)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%11c(ccc1)c1n%12c([n]7c1c1[n]8cccc1)c1ccccc1)c1ccccc1)[n]1c(n2[Fe]678([n]%10n(c(cc%10C)C)c%10[n]6c(ccc%10)c2c1c1[n]9cccc1)[n]1n(c(cc1C)C)c1[n]7c(ccc1)c1n8c([n]2[Fe]678([n]9c(c12)cccc9)[n]1c(n2[Fe]9%10%11([n]%12n(c(cc%12C)C)c%12[n]9c(ccc%12)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%10c(ccc1)c1n%11c([n]2[Fe]69([n]%10c(c12)cccc%10)([n]1c(n2[Fe]%10%11%12([n]%13n(c(cc%13C)C)c%13[n]%10c(ccc%13)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%11c(ccc1)c1n%12c([n]7c1c1[n]8cccc1)c1ccccc1)c1ccccc1)[n]1c(n2[Fe]678([n]%10n(c(cc%10C)C)c%10[n]6c(ccc%10)c2c1c1[n]9cccc1)[n]1n(c(cc1C)C)c1[n]7c(ccc1)c1n8c([n]2[Fe]678([n]9c(c12)cccc9)[n]1c(n2[Fe]9%10%11([n]%12n(c(cc%12C)C)c%12[n]9c(ccc%12)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%10c(ccc1)c1n%11c([n]2[Fe]69([n]%10c(c12)cccc%10)([n]1c(n2[Fe]%10%11%12([n]%13n(c(cc%13C)C)c%13[n]%10c(ccc%13)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%11c(ccc1)c1n%12c([n]7c1c1[n]8cccc1)c1ccccc1)c1ccccc1)[n]1c(n2[Fe]678([n]%10n(c(cc%10C)C)c%10[n]6c(ccc%10)c2c1c1[n]9cccc1)[n]1n(c(cc1C)C)c1[n]7c(ccc1)c1n8c([n]2[Fe]678([n]9c(c12)cccc9)[n]1c(n2[Fe]9%10%11([n]%12n(c(cc%12C)C)c%12[n]9c(ccc%12)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%10c(ccc1)c1n%11c([n]2[Fe]69([n]%10c(c12)cccc%10)([n]1c(n2[Fe]%10%11%12([n]%13n(c(cc%13C)C)c%13[n]%10c(ccc%13)c2c1c1[n]6cccc1)[n]1n(c(cc1C)C)c1[n]%11c(ccc1)c1n%12c([n]7c1c1[n]8cccc1)c1ccccc1)c1ccccc1)[n]1c(n5c(c2[n]4c(n4[n]3c(cc4C)C)ccc2)c1c1[n]9cccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=CN(C)C.O=CN(C)C
• Title of publication: A ring of grids: a giant spin-crossover cluster
• Authors of publication: Shiga, Takuya; Tachibana, Minami; Sagayama, Hajime; Kumai, Reiji; Newton, Graham N.; Oshio, Hiroki; Nihei, Masayuki
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 18.097 ± 0.004 Å
• b: 36.464 ± 0.009 Å
• c: 62.104 ± 0.015 Å
• α: 73.262 ± 0.002°
• β: 88.26 ± 0.002°
• γ: 87.385 ± 0.002°
• Cell volume: 39198 ± 16 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: 0.2459
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.3262
• Weighted residual factors for all reflections included in the refinement: 0.397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No