Crystallography Open Database

Information card for entry 4114601

Preview

Coordinates	4114601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N3 O6 P
Calculated formula	C26 H32 N3 O6 P
SMILES	P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)([O-])O.[NH+](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	11.91 ± 0.003 Å
b	14.612 ± 0.003 Å
c	8.142 ± 0.001 Å
α	100.79 ± 0.02°
β	108.64 ± 0.01°
γ	78.99 ± 0.02°
Cell volume	1305.7 ± 0.5 Å³
Cell temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.834
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114601.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114601.cif
67933	2012-10-09	cif/ Adding structures of 4114601 via cif-deposit CGI script.	4114601.cif