Crystallography Open Database

Information card for entry 7216247

Preview

Coordinates	7216247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 N4 O5 P S2
Calculated formula	C26 H31 N4 O5 P S2
SMILES	P(=S)(OC(C)C)(OC(C)C)NC(=S)Nc1cccc(/N=C/c2c(cccc2)O)n1.c1(ccccc1C=O)O
Title of publication	N-Salicylidene aniline derivatives based on the N′-thiophosphorylated thiourea scaffold
Authors of publication	Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Bolte, Michael; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	30
Pages of publication	7053
a	6.8774 ± 0.0005 Å
b	14.6409 ± 0.0014 Å
c	15.1569 ± 0.0012 Å
α	70.775 ± 0.008°
β	89.447 ± 0.006°
γ	83.841 ± 0.007°
Cell volume	1432.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216247.cif
121586	2014-08-08	cif/ Updating files of 7216246, 7216247, 7216248, 7216249, 7216250, 7216251 Original log message: Adding full bibliography for 7216246--7216251.cif.	7216247.cif
115052	2014-06-02	cif/ Adding structures of 7216246, 7216247, 7216248, 7216249, 7216250, 7216251 via cif-deposit CGI script.	7216247.cif