Crystallography Open Database

Information card for entry 7054559

Preview

Coordinates	7054559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 O5 P
Calculated formula	C21 H27 O5 P
SMILES	P(=O)(OC)(OC)Oc1c(C(C)C)cc(cc1C(C)C)c1ccc(cc1)C=O
Title of publication	Synthetic strategies to achieve further-functionalised monoaryl phosphate primary building units: crystal structures and solid-state aggregation behavior
Authors of publication	Dar, Aijaz A.; Mallick, Abhijit; Murugavel, Ramaswamy
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	2
Pages of publication	1186
a	6.69 ± 0.002 Å
b	9.064 ± 0.003 Å
c	17.502 ± 0.005 Å
α	79.175 ± 0.012°
β	89.61 ± 0.012°
γ	82.167 ± 0.012°
Cell volume	1032.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054559.cif
131108	2015-02-04	cif/ Updating files of 7054554, 7054555, 7054556, 7054557, 7054558, 7054559, 7054560 Original log message: Adding full bibliography for 7054554--7054560.cif.	7054559.cif
127878	2014-11-25	cif/ Adding structures of 7054554, 7054555, 7054556, 7054557, 7054558, 7054559, 7054560 via cif-deposit CGI script.	7054559.cif