Information card for entry 1502713

Structure parameters

• Chemical name: gamma-(meso-Tetrakis(4-chlorophenyl)porphinato) manganese(III) Tetracyanoethenide
• Formula: C50 H24 Cl4 Mn N8
• Calculated formula: C50 H24 Cl4 Mn N8
• SMILES: [Mn]123([N]#CC(=C(C#N)C#N)C#N)(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(C(=c4cc5)c1ccc(Cl)cc1)cc2)c1ccc(Cl)cc1)c1ccc(Cl)cc1)cc6)c1ccc(Cl)cc1)[N]#CC(=C(C#N)C#[N][Mn]123n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(C(=c4cc5)c1ccc(Cl)cc1)cc2)c1ccc(Cl)cc1)c1ccc(Cl)cc1)cc6)c1ccc(Cl)cc1)C#N
• Title of publication: Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagneticmeso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide, [MnTClPP]+[TCNE]•−†
• Authors of publication: Her, Jae-Hyuk; Stephens, Peter W.; Bagnato, Joshua D.; Miller, Joel S.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 48
• Pages of publication: 20614
• a: 9.5196 ± 0.00015 Å
• b: 10.7091 ± 0.00019 Å
• c: 22.28 ± 0.0004 Å
• α: 90°
• β: 92.8788 ± 0.0018°
• γ: 90°
• Cell volume: 2268.5 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor R(I) for significantly intense reflections: 0.024
• Goodness-of-fit parameter for all reflections: 1.649
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.605917 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No