Crystallography Open Database

Information card for entry 7712031

7712030 << 7712031 >> 7712032

Preview

Coordinates	7712031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 N2 O4 Re
Calculated formula	C5 H7 N2 O4 Re
SMILES	[Re](=O)(=O)(=O)([n]1ccn(cc1)=O)C
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	9.0455 ± 0.0005 Å
b	10.9263 ± 0.0006 Å
c	8.6505 ± 0.0005 Å
α	90°
β	110.156 ± 0.002°
γ	90°
Cell volume	802.6 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0245
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7712031.cif
280048	2022-12-27	cif/ Adding structures of 7712027, 7712028, 7712029, 7712030, 7712031 via cif-deposit CGI script.	7712031.cif