Crystallography Open Database

Information card for entry 7708532

Preview

Coordinates	7708532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H16 N20 O12 Re4
Calculated formula	C36 H16 N20 O12 Re4
SMILES	[Re]12(n3nc4[n]([Re]([n]5nc6n([Re]([n]7c6cccc7)([n]6nn7[Re]([n]8ccccc8c7n6)([n]6nn2c(n6)c2[n]1cccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])n5)([n]1c4cccc1)(C#[O])(C#[O])C#[O])n3)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis of Tetranuclear Rhenium(I) Tricarbonyl Metallacycles
Authors of publication	Karges, Johannes; Seo, Hyeonglim; Cohen, Seth M.
Journal of publication	Dalton Transactions
Year of publication	2021
a	19.9283 ± 0.0007 Å
b	18.5408 ± 0.0007 Å
c	30.9067 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	11419.6 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269858 (current)	2021-10-08	cif/ Adding structures of 7708532 via cif-deposit CGI script.	7708532.cif