Crystallography Open Database

Information card for entry 4501523

Preview

Coordinates	4501523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H134 N40 Na6 O76 W12
Calculated formula	C80 H100 N40 Na6 O76 W12
SMILES	CC12N3C(=O)N4C2(C)N2C(N1CN1C5(C)C6(C)N(C(N5C3)=O)CN3C5(C)C7(C)N(C3=O)CN3C8(C9(C)N(CN%10C%11(C(C)(N(C2)C%10=O)N(C4)C(N%11CN9C3=O)=O)C)C(N8CN7C(N5CN6C1=O)=O)=O)C)=O.CC12N3C(=O)N4C2(C)N2C(N1CN1C5(C)C6(C)N(C(N5C3)=O)CN3C5(C)C7(C)N(C3=O)CN3C8(C9(C)N(CN%10C%11(C(C)(N(C2)C%10=O)N(C4)C(N%11CN9C3=O)=O)C)C(N8CN7C(N5CN6C1=O)=O)=O)C)=O.[W]12345(O[W]6789([O]2[W]2(=O)(O[W]%10%11%12(O[W]%13%14(=O)(O[W]%15%16%17(O[W]%18%19([O]1%15)([O]%17[W]1%15(O%16)([O]%16[W]%17(=O)([O]1[W]%16([O]%11%13)(O%14)(O%17)(=O)O%12)(O%15)O[W]1(O[W](O%10)(=O)([O]71)(=O)O9)(=O)(O%18)O8)(=O)O%19)(=O)O3)(=O)O4)O2)=O)(O6)O5)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Construction of Train-Like Supramolecular Structures from Decamethylcucurbit[5]uril and Iso- or Hetero-Keggin-Type Polyoxotungstates
Authors of publication	Lin, Jing-Xiang; Lü, Jian; Yang, Hong-Xun; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1966
a	15.097 ± 0.003 Å
b	32.092 ± 0.006 Å
c	14.403 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6978 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	59
Hermann-Mauguin space group symbol	P m m n :2
Hall space group symbol	-P 2ab 2a
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2161
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.286
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179546 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/15.	4501523.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501523.cif
35958	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501523 via cif-deposit CGI script.	4501523.cif