Information card for entry 7105780

Structure parameters

• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• 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: 3.89836 ± 0.000063 Å
• b: 7.87939 ± 0.00011 Å
• c: 13.51483 ± 0.00035 Å
• α: 90°
• β: 95.9652 ± 0.0016°
• γ: 90°
• Cell volume: 412.883 ± 0.014 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• RFsqd: 0.014
• Goodness-of-fit parameter for all reflections: 1.72
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα_1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No