Crystallography Open Database

Information card for entry 7706492

Preview

Coordinates	7706492.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Re(Ge[PhC(NtBu)2])(η5-Cp)(BDI)
Formula	C49 H69 Ge N4 Re
Calculated formula	C49 H69 Ge N4 Re
SMILES	[Re]12345([Ge]6[N](=C(N6C(C)(C)C)c6ccccc6)C(C)(C)C)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[cH]1[cH]3[cH]4[cH]2[cH]51
Title of publication	σ or π? Bonding interactions in a series of rhenium metallotetrylenes.
Authors of publication	Ouellette, Erik T.; Carpentier, Ambre; Joseph Brackbill, I.; Lohrey, Trevor D.; Douair, Iskander; Maron, Laurent; Bergman, Robert G.; Arnold, John
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	6
Pages of publication	2083 - 2092
a	9.3575 ± 0.0002 Å
b	13.0104 ± 0.0003 Å
c	20.9296 ± 0.0004 Å
α	94.783 ± 0.002°
β	92.965 ± 0.002°
γ	100.914 ± 0.002°
Cell volume	2487.33 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0402
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation probe	x-ray
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
262643 (current)	2021-03-05	cif/ Updating files of 7706490, 7706491, 7706492, 7706493, 7706494, 7706495 Original log message: Adding full bibliography for 7706490--7706495.cif.	7706492.cif
261180	2021-01-24	cif/ Adding structures of 7706490, 7706491, 7706492, 7706493, 7706494, 7706495 via cif-deposit CGI script.	7706492.cif