Crystallography Open Database

Information card for entry 7223544

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Structure parameters

Formula	C54 H36 N4 O13 Zn
Calculated formula	C54 H36 N4 O13 Zn
SMILES	[Zn]123([O]=C(O1)c1cc(ccc1c1ccc(cc1)C(=O)O)C(=O)O)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.OC(=O)c1cc(ccc1c1ccc(cc1)C(=O)O)C(=O)[O-].O
Title of publication	Exploring biphenyl-2,4,4′-tricarboxylic acid as a flexible building block for the hydrothermal self-assembly of diverse metal–organic and supramolecular networks
Authors of publication	Shao, Yong-Liang; Cui, Yan-Hui; Gu, Jin-Zhong; Wu, Jiang; Wang, Ya-Wen; Kirillov, Alexander M.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	5
Pages of publication	765
a	11.8801 ± 0.0011 Å
b	13.7323 ± 0.0017 Å
c	13.9872 ± 0.0019 Å
α	84.567 ± 0.011°
β	79.104 ± 0.009°
γ	79.225 ± 0.009°
Cell volume	2197.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1717
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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