Crystallography Open Database

Information card for entry 7712030

7712029 << 7712030 >> 7712031

Preview

Coordinates	7712030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 N2 O6 Re2
Calculated formula	C8 H18 N2 O6 Re2
SMILES	[Re](=O)(=O)(=O)(C)[N]12CC[N]([Re](=O)(=O)(=O)C)(CC1)CC2
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	9.7251 ± 0.0009 Å
b	9.6283 ± 0.0009 Å
c	31.118 ± 0.003 Å
α	90°
β	96.23 ± 0.005°
γ	90°
Cell volume	2896.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0851
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7712030.cif
280048	2022-12-27	cif/ Adding structures of 7712027, 7712028, 7712029, 7712030, 7712031 via cif-deposit CGI script.	7712030.cif