Information card for entry 7035171

Structure parameters

• Formula: C98 H62 N8 O20 Re4
• Calculated formula: C98 H62 N8 O20 Re4
• SMILES: c12ccccc1n1c[n]2[Re]2(Oc3c4ccccc4c4O[Re]([n]5c6c(n(Cc7c(c(c(c(C1)c7C)C)c1c(c7Cn8c9c(cccc9)[n](c8)[Re]8(Oc9c%10ccccc%10c%10O[Re]([n]%11c%12c(n(Cc(c1C)c7C)c%11)cccc%12)(Oc1c%10c9c(O8)c7c1cccc7)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C)C)c5)cccc6)(Oc1c4c3c(O2)c2c1cccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium(i)-based bridgeless double metallocalix[4]arenes.
• Authors of publication: Elumalai, Palani; Kanagaraj, Rajendiran; Marimuthu, Rajendiran; Shankar, Bhaskaran; Kalita, Alok Ch; Sathiyendiran, Malaichamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 11274 - 11277
• a: 19.541 ± 0.008 Å
• b: 23.25 ± 0.009 Å
• c: 25.627 ± 0.009 Å
• α: 90°
• β: 106.08 ± 0.02°
• γ: 90°
• Cell volume: 11188 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No