Information card for entry 7059903

Structure parameters

• Formula: C13 H40 B18 Co N O2
• Calculated formula: C13 H40 B18 Co N O2
• SMILES: [Co]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1029[B]294([BH]43%12[BH]3%13%14[BH]%121%15[BH]%11%102[BH]943%12)/[NH]=C(OC(C)C)/CC)[CH]123[CH]495[BH]5%103[BH]3%112[BH]261[BH]168[BH]874[BH]49%10[BH]75%11[BH]321[BH]6847.O=C(C)C
• Title of publication: Synthesis and reactivity of propionitrilium derivatives of cobalt and iron bis(dicarbollides)
• Authors of publication: Bogdanova, Ekaterina V.; Stogniy, Marina Yu.; Chekulaeva, Lyubov A.; Anisimov, Aleksei A.; Suponitsky, Kyrill Yu.; Sivaev, Igor B.; Grin, Mikhail A.; Mironov, Andrey F.; Bregadze, Vladimir I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 15836 - 15848
• a: 10.1302 ± 0.0003 Å
• b: 16.2436 ± 0.0005 Å
• c: 16.2491 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2673.8 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No