Information card for entry 4342264

Structure parameters

• Formula: C54 H38 Cl6 N8 Ni
• Calculated formula: C54 H38 Cl6 N8 Ni
• SMILES: c1ccc2n1[Ni]13([n]4cccc4=C(c4cccn14)c1ccc(cc1)c1ccncc1)([n]1c(=C2c2ccc(cc2)c2ccncc2)ccc1)[n]1c2c4[n]3cccc4ccc2ccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Assembly, disassembly, and reassembly: conversion of homometallic coordination networks into mixed metal-organic frameworks.
• Authors of publication: Béziau, Antoine; Baudron, Stéphane A; Rogez, Guillaume; Hosseini, Mir Wais
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 2032 - 2039
• a: 16.1335 ± 0.0004 Å
• b: 10.5421 ± 0.0004 Å
• c: 29.7008 ± 0.0009 Å
• α: 90°
• β: 105.715 ± 0.002°
• γ: 90°
• Cell volume: 4862.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No