Crystallography Open Database

Information card for entry 4507833

Preview

Coordinates	4507833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H86 Br2 N26 Na2 O35
Calculated formula	C52 H86 Br2 N26 Na2 O35
SMILES	C1N2C(=O)N3CN4C5C6N7CN8C(=O)N9CN%10C%11(N(CN%12C9C8N(C%12=O)CN6C4=O)C(=O)N4C%11(N(CN6C8C9N(CN%11C(=O)N1C1N(CN%12C(=O)N(C3(C)C2%12C)CN5C7=O)C(=O)N(C%111)CN9C6=O)C(=O)N8C4)C%10=O)C)C.O=N(=O)c1ccc(cc1)O.[Br-].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].N(=O)(c1ccc(cc1)O)=O.[Br-]
Title of publication	A Dihalide‒Decahydrate Cluster of [X2(H2O)10]2‒in a Supramolecular Architecture of {[Na2(H2O)6(H2O@TMEQ[6])]·2(C6H5NO3)}X2(H2O)10(TMEQ[6] = α,α′,δ,δ′-Tetramethylcucurbit[6]uril; X = Cl, Br)
Authors of publication	Chen, Wen-jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2507
a	11.9767 ± 0.0003 Å
b	24.3621 ± 0.0007 Å
c	12.6637 ± 0.0003 Å
α	90°
β	101.163 ± 0.003°
γ	90°
Cell volume	3625.08 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2226
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179614 (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 4/50/78.	4507833.cif
87110	2013-07-14	cif/ Adding structures of 4507833 via cif-deposit CGI script.	4507833.cif