Crystallography Open Database

Information card for entry 7712029

7712028 << 7712029 >> 7712030

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Coordinates	7712029.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-di(pyridine-4-yl)ethane.1,2-diiodotetrafluoroethane
Formula	C13 H12 F4 I2 N2
Calculated formula	C13 H12 F4 I2 N2
Title of publication	σ-Hole interactions in organometallic catalysts: the case of methyltrioxorhenium(VII).
Authors of publication	Calabrese, Miriam; Pizzi, Andrea; Daolio, Andrea; Frontera, Antonio; Resnati, Giuseppe
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	4
Pages of publication	1030 - 1035
a	6.6506 ± 0.0007 Å
b	7.53 ± 0.0008 Å
c	9.1546 ± 0.001 Å
α	94.188 ± 0.006°
β	96.753 ± 0.007°
γ	105.647 ± 0.007°
Cell volume	435.76 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
283265 (current)	2023-05-05	cif/ Updating files of 7712027, 7712028, 7712029, 7712030, 7712031 Original log message: Adding full bibliography for 7712027--7712031.cif.	7712029.cif
280048	2022-12-27	cif/ Adding structures of 7712027, 7712028, 7712029, 7712030, 7712031 via cif-deposit CGI script.	7712029.cif