Crystallography Open Database

Information card for entry 7223945

Preview

Coordinates	7223945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Br N4 O2 S3
Calculated formula	C25 H25 Br N4 O2 S3
SMILES	c1(ccc(c2c3c(c(c4cccs4)s2)N(CC)C2C(C(=O)N(C(=O)N=2)CCCCCCC)=N3)s1)Br
Title of publication	Synthesis and properties of pteridine-2,4-dione-functionalised oligothiophenes
Authors of publication	Wiles, Alan A.; Fitzpatrick, Brian; McDonald, Niall A.; Westwater, Mary Margaret; Long, De-Liang; Ebenhoch, Bernd; Rotello, Vincent M.; Samuel, Ifor D. W.; Cooke, Graeme
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	7999
a	14.7336 ± 0.0008 Å
b	18.2084 ± 0.0011 Å
c	9.4057 ± 0.0006 Å
α	90°
β	94.715 ± 0.003°
γ	90°
Cell volume	2514.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.054
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
174612 (current)	2016-01-20	cif/ Adding structures of 7223944, 7223945 via cif-deposit CGI script.	7223945.cif