Information card for entry 4111180

Structure parameters

• Formula: C21 H15 N9 O3
• Calculated formula: C21 H15 N9 O3
• SMILES: O(CC)c1nc2c(nc1C#N)c1nc(OCC)c(nc1c1nc(OCC)c(nc21)C#N)C#N
• Title of publication: Chemical Reaction-Inspired Crystal Growth of a Coordination Polymer toward Morphology Design and Control
• Authors of publication: Shigeyuki Masaoka; Daisuke Tanaka; Hiroyuki Kitahata; Sumiko Araki; Ryotaro Matsuda; Kenichi Yoshikawa; Kenichi Kato; Masaki Takata; Susumu Kitagawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15799 - 15808
• a: 23.42 ± 0.02 Å
• b: 14.925 ± 0.009 Å
• c: 15.2 ± 0.01 Å
• α: 90°
• β: 128.983 ± 0.009°
• γ: 90°
• Cell volume: 4130 ± 5 ų
• Cell temperature: 253.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No