Crystallography Open Database

Information card for entry 7712179

Preview

Coordinates	7712179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 F3 N4 O3 S
Calculated formula	C8 H7 F3 N4 O3 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.n1(c(c([n+](c1)C)C#N)C#N)C
Title of publication	A remarkably stable acyclic phosphamethine cyanine dye.
Authors of publication	Dionisi, Erica M.; Binder, Justin F.; LaFortune, James H. W.; Macdonald, Charles L. B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	8
Pages of publication	2448 - 2454
a	8.8689 ± 0.001 Å
b	8.0859 ± 0.001 Å
c	16.865 ± 0.002 Å
α	90°
β	104.304 ± 0.004°
γ	90°
Cell volume	1171.9 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
283241 (current)	2023-05-05	cif/ Updating files of 7712178, 7712179, 7712180 Original log message: Adding full bibliography for 7712178--7712180.cif.	7712179.cif
280563	2023-01-25	cif/ Adding structures of 7712178, 7712179, 7712180 via cif-deposit CGI script.	7712179.cif