Crystallography Open Database

Information card for entry 4112495

Preview

Coordinates	4112495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H82 N14 O11 Pt S
Calculated formula	C62 H82 N14 O11 Pt S
SMILES	[Pt]([n]1cc2c(cc1)cccc2NC(=O)NCCCC)([n]1cc2c(cc1)cccc2NC(=O)NCCCC)([n]1cc2c(cc1)cccc2NC(=O)NCCCC)[n]1cc2c(cc1)cccc2NC(=O)NCCCC.S(=O)(=O)([O-])[O-].O=CN(C)C.O=CN(C)C.O
Title of publication	Metal-Organic Anion Receptors: Arranging Urea Hydrogen-Bond Donors to Encapsulate Sulfate Ions
Authors of publication	Chantelle R. Bondy; Philip A. Gale; Stephen J. Loeb
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5030 - 5031
a	20.7 ± 0.003 Å
b	11.4505 ± 0.0016 Å
c	27.823 ± 0.004 Å
α	90°
β	96.944 ± 0.003°
γ	90°
Cell volume	6546.4 ± 1.6 Å³
Cell temperature	173.5 ± 0.1 K
Ambient diffraction temperature	173.5 ± 0.1 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	0.079
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
178895 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112495.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112495.cif
64886	2012-08-30	cif/ Adding structures of 4112495 via cif-deposit CGI script.	4112495.cif