Information card for entry 7202525

Structure parameters

• Common name: all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol monohydrate
• Chemical name: all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol monohydrate
• Formula: C10 H20 O7
• Calculated formula: C10 H20 O7
• SMILES: O[C@@H]1[C@H](CC2(C(C[C@H]([C@H](O)C2)O)(O)C1)O)O.O
• Title of publication: Additive induced polymorphous behavior of a conformationally locked hexol
• Authors of publication: Mehta, Goverdhan; Sen, Saikat; Venkatesan, Kailasam
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 144
• a: 6.663 ± 0.002 Å
• b: 9.045 ± 0.003 Å
• c: 10.707 ± 0.003 Å
• α: 72.385 ± 0.005°
• β: 81.655 ± 0.005°
• γ: 69.238 ± 0.005°
• Cell volume: 574.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No