Information card for entry 4089512

Structure parameters

• Formula: C30 H39 B Mo N6 O3
• Calculated formula: C30 H39 B Mo N6 O3
• SMILES: [Mo]1234(C#[O])([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)(C#[O])[cH]1c2c([cH]3[cH]41)cccc2.O(CC)CC
• Title of publication: Toward the Synthesis of Indenyl Molybdenum Compound [(η3-Ind)(η5-Cp)Mo(CO)2]: Modified Compounds and Structure of a Previously Unrecognized Intermediate
• Authors of publication: Honzíček, Jan; Vinklárek, Jaromír; Erben, Milan; Lodinský, Jakub; Dostál, Libor; Padělková, Zdeňka
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 3502
• a: 10.25 ± 0.0005 Å
• b: 12.0811 ± 0.0007 Å
• c: 13.716 ± 0.0005 Å
• α: 67.442 ± 0.004°
• β: 79.796 ± 0.003°
• γ: 76.465 ± 0.005°
• Cell volume: 1517.72 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No