Crystallography Open Database

Information card for entry 7712027

7712026 << 7712027 >> 7712028

Preview

Coordinates	7712027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 N O3 Re
Calculated formula	C7 H9 N O3 Re
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	6.0251 ± 0.0001 Å
b	6.7106 ± 0.0002 Å
c	11.4878 ± 0.0003 Å
α	79.515 ± 0.001°
β	76.457 ± 0.001°
γ	77.525 ± 0.001°
Cell volume	436.655 ± 0.019 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0207
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
283265 (current)	2023-05-05	cif/ Updating files of 7712027, 7712028, 7712029, 7712030, 7712031 Original log message: Adding full bibliography for 7712027--7712031.cif.	7712027.cif
280048	2022-12-27	cif/ Adding structures of 7712027, 7712028, 7712029, 7712030, 7712031 via cif-deposit CGI script.	7712027.cif