Crystallography Open Database

Information card for entry 4113662

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Structure parameters

Formula	C26 H62 Cl4 N14 P6
Calculated formula	C26 H62 Cl4 N14 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	21.039 ± 0.004 Å
b	9.6447 ± 0.0019 Å
c	43.486 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	8824 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1789
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113662.cif
178907	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.	4113662.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113662.cif
66928	2012-09-17	cif/ Adding structures of 4113662 via cif-deposit CGI script.	4113662.cif