Crystallography Open Database

Information card for entry 7712180

Preview

Coordinates	7712180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 N4
Calculated formula	C6 H4 N4
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	9.1771 ± 0.0005 Å
b	17.3436 ± 0.0009 Å
c	12.5507 ± 0.0006 Å
α	90°
β	94.606 ± 0.002°
γ	90°
Cell volume	1991.17 ± 0.18 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	3
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	0.06
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7712180.cif
280563	2023-01-25	cif/ Adding structures of 7712178, 7712179, 7712180 via cif-deposit CGI script.	7712180.cif