Information card for entry 7208118

Structure parameters

• Formula: C58 H38 Fe N6
• Calculated formula: C58 H38 Fe N6
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Fe](n67)([N]#Cc1ccccc1)([n]45)(n23)[N]#Cc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Coordination of fullerene C60 and benzonitrile to iron(ii) tetraphenylporphyrin in the FeIITPP·C60·(C6H4Cl2)2·(C6H14)0.5 and FeIITPP·(C6H5CN)2 complexes
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Faraonov, Maxim A.; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4350
• a: 10.7512 ± 0.0005 Å
• b: 10.9907 ± 0.0005 Å
• c: 11.0421 ± 0.0005 Å
• α: 73.687 ± 0.001°
• β: 72.95 ± 0.001°
• γ: 62.057 ± 0.001°
• Cell volume: 1085.97 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No