Crystallography Open Database

Information card for entry 4347762

Preview

Coordinates	4347762.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C162 H234 N36 O54 Zn9
Calculated formula	C162 H234 N36 O54 Zn9
SMILES	[C@H]1(C)NC(=O)c2cc3cc(c2)C(=O)N[C@@H](C(=O)O[Zn]2([NH2][C@@H]4CCCC[C@H]4[NH2]2)OC(=O)[C@@H](C)NC(=O)c2cc4cc(c2)C(=O)N[C@H](C)C(=O)O[Zn]2([NH2][C@@H]5CCCC[C@H]5[NH2]2)OC(=O)[C@@H](C)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)C(=O)O[Zn]2([NH2][C@@H]5CCCC[C@H]5[NH2]2)OC1=O)C(=O)N[C@H](C)C(=O)O[Zn]1([NH2][C@@H]2CCCC[C@H]2[NH2]1)OC(=O)[C@H](NC(=O)c1cc2cc(c1)C(=O)N[C@H](C)C(=O)O[Zn]1([NH2][C@H]5[C@@H](CCCC5)[NH2]1)OC(=O)[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)C(=O)O[Zn]1([NH2][C@H]5[C@@H](CCCC5)[NH2]1)OC(=O)[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)C(=O)O[Zn]1([NH2][C@H]5[C@@H](CCCC5)[NH2]1)OC(=O)[C@H](NC2=O)C)C(=O)N[C@H](C)C(=O)O[Zn]1([NH2][C@@H]2CCCC[C@H]2[NH2]1)OC(=O)[C@H](NC4=O)C)C)C(=O)N[C@H](C)C(=O)O[Zn]1([NH2][C@@H]2CCCC[C@H]2[NH2]1)OC(=O)[C@H](NC3=O)C)C)C)C
Title of publication	Catenation of Homochiral Metal-Organic Nanocages or Nanotubes.
Authors of publication	Wu, Xin; Xu, Zhong-Xuan; Wang, Fei; Zhang, Jian
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	11
Pages of publication	5095 - 5097
a	25.6462 ± 0.0001 Å
b	25.6462 ± 0.0001 Å
c	25.6573 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	14614.6 ± 0.14 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	150
Hermann-Mauguin space group symbol	P 3 2 1
Hall space group symbol	P 3 2"
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2545
Weighted residual factors for all reflections included in the refinement	0.2627
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4347762.cif
232490	2019-11-23	cif/ Adding structures of 4347762, 4347763 via cif-deposit CGI script.	4347762.cif