Crystallography Open Database

Information card for entry 7706491

Preview

Coordinates	7706491.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(η5-Cp)(BDI)Re(μ-N2)Si[PhC(NtBu)2]
Formula	C49 H69 N6 Re Si
Calculated formula	C49 H69 N6 Re Si
SMILES	[Re]12345([N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)([cH]1[cH]2[cH]3[cH]5[cH]41)[N]#[N][Si]1[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
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	13.52 ± 0.0007 Å
b	25.1968 ± 0.0012 Å
c	14.1374 ± 0.0007 Å
α	90°
β	101.58 ± 0.002°
γ	90°
Cell volume	4718 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0743
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
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.	7706491.cif
261180	2021-01-24	cif/ Adding structures of 7706490, 7706491, 7706492, 7706493, 7706494, 7706495 via cif-deposit CGI script.	7706491.cif