Crystallography Open Database

Information card for entry 1506875

Preview

Coordinates	1506875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 Cl6 O4 P
Calculated formula	C32 H37 Cl6 O4 P
SMILES	P12(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O2)(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)CC.ClCCl
Title of publication	Does a sterically bulky group occupy the equatorial site in trigonal bipyramidal phosphorus?
Authors of publication	Kommana, Praveen; Satish Kumar, N.; Vittal, Jagadese J.; Jayasree, E. G.; Jemmis, E. D.; Kumara Swamy, K. C.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	2
Pages of publication	145 - 148
a	10.842 ± 0.005 Å
b	30.34 ± 0.004 Å
c	10.832 ± 0.006 Å
α	90°
β	92.77 ± 0.02°
γ	90°
Cell volume	3559 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1066
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506875.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1506875.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506875.cif
51513	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506875, 1506876 via cif-deposit CGI script.	1506875.cif