Information card for entry 7013802

Structure parameters

• Formula: C12 H29 N3 O P2
• Calculated formula: C12 H29 N3 O P2
• SMILES: P12(=O)P(N1C(C)(C)C)(NC(C)(C)C)N2C(C)(C)C
• Title of publication: Steric control in the oligomerisation of phosphazane dimers; towards new phosphorus-nitrogen macrocycles.
• Authors of publication: Doyle, Emma L.; García, Felipe; Humphrey, Simon M.; Kowenicki, Richard A.; Riera, Lucía; Woods, Anthony D.; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 807 - 812
• a: 18.424 ± 0.004 Å
• b: 8.3179 ± 0.0017 Å
• c: 23.43 ± 0.005 Å
• α: 90°
• β: 111.7 ± 0.03°
• γ: 90°
• Cell volume: 3336.2 ± 1.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No