Information card for entry 7202526

Structure parameters

• Common name: all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol
• Chemical name: all trans-perhydro-2,3,4a,6,7,8a-naphthalenehexaol
• Formula: C10 H18 O6
• Calculated formula: C10 H18 O6
• SMILES: [C@H]1([C@H](CC2(C(C[C@H]([C@@H](C2)O)O)(C1)O)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: 6.5273 ± 0.0014 Å
• b: 5.9589 ± 0.0012 Å
• c: 13.166 ± 0.003 Å
• α: 90°
• β: 90.163 ± 0.003°
• γ: 90°
• Cell volume: 512.1 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No