Crystallography Open Database

Information card for entry 1506876

Preview

Coordinates	1506876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H43 Cl4 O4 P
Calculated formula	C36.5 H43 Cl4 O4 P
SMILES	P12(Oc3c(Cc4c(O1)c(cc(c4)C)C(C)(C)C)cc(cc3C(C)(C)C)C)(Oc1c(O2)c(Cl)c(Cl)c(Cl)c1Cl)C(C)(C)C.c1(ccccc1)C
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	9.5164 ± 0.0007 Å
b	10.9825 ± 0.0009 Å
c	17.8763 ± 0.0014 Å
α	84.208 ± 0.002°
β	81.966 ± 0.002°
γ	82.869 ± 0.002°
Cell volume	1829 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.059
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506876.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1506876.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506876.cif
51513	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506875, 1506876 via cif-deposit CGI script.	1506876.cif