Crystallography Open Database

Information card for entry 4328711

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Structure parameters

Formula	C41 H44 N24 O
Calculated formula	C41 H44 N24 O
SMILES	OC.n1cc2nc(N(c3nc(N(c4nc(N(c5nc(N2C)cnc5)C)cnc4)C)cnc3)C)c1
Title of publication	Structural Diversity in Coordination Self-Assembled Networks of a Multimodal Ligand Azacalix[4]pyrazine
Authors of publication	Jin-Cheng Wu; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3860 - 3867
a	10.115 ± 0.002 Å
b	10.646 ± 0.002 Å
c	20.672 ± 0.004 Å
α	75.51 ± 0.03°
β	88.28 ± 0.03°
γ	76.32 ± 0.03°
Cell volume	2093.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0689
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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