Information card for entry 4513024

Structure parameters

• Common name: Thecotrichite
• Formula: C6 H21 Ca3 Cl N2 O18
• Calculated formula: C6 Ca3 Cl N2 O18
• SMILES: [Ca+2].[Ca+2].[Ca+2].[Cl-].O.O.O.O.O.O.C(=O)(C)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].C(=O)(C)[O-].C(=O)(C)[O-]
• Title of publication: Crystal Structure of Thecotrichite, an Efflorescent Salt on Calcareous Objects Stored in Wooden Cabinets
• Authors of publication: Wahlberg, Nanna; Runčevski, Tomče; Dinnebier, Robert E.; Fischer, Andrea; Eggert, Gerhard; Iversen, Bo B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2795
• a: 23.59331 ± 0.00044 Å
• b: 13.84586 ± 0.00028 Å
• c: 6.80104 ± 0.0001 Å
• α: 90°
• β: 95.1952 ± 0.0017°
• γ: 90°
• Cell volume: 2212.57 ± 0.07 ų
• Cell temperature: 303 K
• Ambient diffraction temperature: 303 K
• Cell measurement pressure: 0 kPa
• Ambient diffracton pressure: 0 kPa
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Goodness-of-fit parameter for all reflections: 2.97277
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No