Crystallography Open Database

Information card for entry 4113661

Preview

Coordinates	4113661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H34 Cl4 N10 O4 P6
Calculated formula	C16 H34 Cl4 N10 O4 P6
Title of publication	Anomalous NMR Behavior of Meso Compounds with Remote Stereogenic Centers on Addition of Chiral Shift Reagent or Chiral Solvating Agent
Authors of publication	Serap Beşli; Simon J. Coles; David B. Davies; Robert J. Eaton; Michael B. Hursthouse; Adem Kiliç; Robert A. Shaw; Gönül Yenilmez Çiftçi; Serkan Yeşilot
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4943 - 4950
a	12.56 ± 0.0008 Å
b	9.1084 ± 0.0008 Å
c	14.2275 ± 0.0011 Å
α	90°
β	102.86 ± 0.005°
γ	90°
Cell volume	1586.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1633
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
178907 (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 4/11/36.	4113661.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113661.cif
66927	2012-09-17	cif/ Adding structures of 4113661 via cif-deposit CGI script.	4113661.cif