Crystallography Open Database

Information card for entry 7054558

Preview

Coordinates	7054558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H48 N O4 P
Calculated formula	C39 H48 N O4 P
SMILES	P(=O)(Oc1c(cc(cc1C(C)C)c1cc(c(N=C(c2ccccc2)c2ccccc2)c(c1)C(C)C)C(C)C)C(C)C)(OC)OC
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	13.664 ± 0.009 Å
b	10.956 ± 0.006 Å
c	23.642 ± 0.014 Å
α	90°
β	98.563 ± 0.012°
γ	90°
Cell volume	3500 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1581
Residual factor for significantly intense reflections	0.1244
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.2577
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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.	7054558.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.	7054558.cif
127878	2014-11-25	cif/ Adding structures of 7054554, 7054555, 7054556, 7054557, 7054558, 7054559, 7054560 via cif-deposit CGI script.	7054558.cif