Information card for entry 7200384

Structure parameters

• Common name: [Cu(cdm)Cl(1,10-phen)]2.2MeOH
• Chemical name: [(carbamoyldicyanomethanide)(chloro)(1,10-phenanthroline)copper(II)] methanol solvate
• Formula: C34 H28 Cl2 Cu2 N10 O4
• Calculated formula: C34 H28 Cl2 Cu2 N10 O4
• SMILES: C1(C#[N][Cu]2([n]3cccc4c3c3[n]2cccc3cc4)(Cl)N=C=C(C#[N][Cu]2(N=C=1)([n]1cccc3ccc4ccc[n]2c4c13)Cl)C(=O)N)C(=O)N.OC.OC
• Title of publication: Destabilisation of a dual-synthon hydrogen bonding motif by packing effects and competing hydrogen bond donors
• Authors of publication: Turner, David R.; Pek, Sze Nee; Batten, Stuart R.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 87
• a: 7.4044 ± 0.0007 Å
• b: 9.934 ± 0.0009 Å
• c: 12.0617 ± 0.0013 Å
• α: 108.736 ± 0.005°
• β: 91.509 ± 0.005°
• γ: 99.329 ± 0.005°
• Cell volume: 826.15 ± 0.14 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No