Crystallography Open Database

Information card for entry 7712178

Preview

Coordinates	7712178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F3 N8 O3 P S
Calculated formula	C15 H12 F3 N8 O3 P S
SMILES	P(=C1N(C(=C(N1C)C#N)C#N)C)c1n(c(c([n+]1C)C#N)C#N)C.S(=O)(=O)([O-])C(F)(F)F
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	10.8578 ± 0.0005 Å
b	10.3183 ± 0.0005 Å
c	18.2063 ± 0.0009 Å
α	90°
β	90.357 ± 0.002°
γ	90°
Cell volume	2039.69 ± 0.17 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
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	0.0582
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7712178.cif
280563	2023-01-25	cif/ Adding structures of 7712178, 7712179, 7712180 via cif-deposit CGI script.	7712178.cif