Crystallography Open Database

Information card for entry 4114602

Preview

Coordinates	4114602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N3 O6 P
Calculated formula	C28 H36 N3 O6 P
SMILES	P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)(O)[O-].[N+](CC)(CC)(CC)CC
Title of publication	Synthesis of Zigzag-Chain and Cyclic-Octanuclear Calcium Complexes and Hexanuclear Bulky Aryl-Phosphate Sodium Complexes with Ortho-Amide Groups: Structural Transformation Involving a Network of Inter- and Intramolecular Hydrogen Bonds
Authors of publication	Akira Onoda; Yusuke Yamada; Taka-aki Okamura; Mototsugu Doi; Hitoshi Yamamoto; Norikazu Ueyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	1052 - 1059
a	18.678 ± 0.006 Å
b	31.752 ± 0.011 Å
c	9.38 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5563 ± 4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.3211
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.2483
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178917 (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 4/11/46.	4114602.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114602.cif
67934	2012-10-09	cif/ Adding structures of 4114602 via cif-deposit CGI script.	4114602.cif