Information card for entry 7105781

Structure parameters

• Formula: C50 H60 N6 O14
• Calculated formula: C50 H60 N6 O14
• SMILES: C(=O)([C@]1(C)C(C2[C@](C(=O)O)(C([C@]2(C(=O)O)C)/C=C(C(=O)O)/C)C)[C@](C1/C=C(\C(=O)O)C)(C(=O)O)C)O.n1ccc(cc1)c1ccncc1.N(C=O)(C)C.n1ccc(cc1)c1ccncc1.N(C=O)(C)C
• Title of publication: A solid-state trimerisation of a diene diacid affords a bicyclobutyl: reactant structure from X-ray powder data and product separation and structure determination via co-crystallisation
• Authors of publication: Manza Atkinson; Ivan Halasz; Dejan-Kresimir Bucar; Robert Dinnebier; Santhana Mariappan; Anatoliy Sokolov; Leonard MacGillivray
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 236
• a: 8.1654 ± 0.0009 Å
• b: 11.7147 ± 0.0013 Å
• c: 13.1518 ± 0.0014 Å
• α: 86.292 ± 0.005°
• β: 77.546 ± 0.005°
• γ: 78.982 ± 0.005°
• Cell volume: 1205.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No