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Information card for entry 7128965
Preview
Coordinates | 7128965.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C582 H468 B4 F16 Fe20 N146 O2 |
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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 Å3 |
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 |
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