Crystallography Open Database

Information card for entry 4504080

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Structure parameters

Formula	C23 H22 N4 O5
Calculated formula	C23 H22 N4 O5
SMILES	Oc1c(cc(cc1Cn1cncc1)C)Cn1cncc1.O=C(O)c1ccc(cc1)C(=O)O
Title of publication	Supramolecular Assemblies of Multifunctional Diimidazole and Dicarboxylic Acids via Various Hydrogen Bonds and X···π (X = π, CH) Interactions
Authors of publication	Wang, Wen-Hai; Xi, Pei-Hua; Su, Xiao-Yu; Lan, Jing-Bo; Mao, Zhi-Hua; You, Jing-Song; Xie, Ru-Gang
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	741
a	7.319 ± 0.003 Å
b	12.089 ± 0.004 Å
c	12.159 ± 0.003 Å
α	77.06 ± 0.03°
β	89.94 ± 0.03°
γ	77.35 ± 0.03°
Cell volume	1021.7 ± 0.6 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.1135
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1944
Goodness-of-fit parameter for all reflections included in the refinement	0.94
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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