Crystallography Open Database

Information card for entry 4516185

Preview

Coordinates	4516185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H96 N12 O20 Re4 S4
Calculated formula	C102 H96 N12 O20 Re4 S4
SMILES	[Re]12([S]([Re]([S]1c1ccc(cc1)C)([n]1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccc(NC(=O)c3cc[n]([Re]4([S]([Re]([S]4c4ccc(cc4)C)([n]4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7cc[n]2cc7)cc6)cc5)cc4)(C#[O])(C#[O])C#[O])c2ccc(cc2)C)(C#[O])(C#[O])C#[O])cc3)cc1)(C#[O])(C#[O])C#[O])c1ccc(C)cc1)(C#[O])(C#[O])C#[O].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Amide-Functionalized Chalcogen-Bridged Flexible Tetranuclear Rhenacycles: Synthesis, Characterization, Solvent Effect on the Structure, and Guest Binding.
Authors of publication	Karthikeyan, Muthuraman; Ramakrishna, Buthanapalli; Vellaiyadevan, Sivalingam; Divya, Dhanaraj; Manimaran, Bala
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	3257 - 3266
a	14.9664 ± 0.0007 Å
b	17.7611 ± 0.0008 Å
c	22.4582 ± 0.0011 Å
α	92.133 ± 0.004°
β	101.334 ± 0.004°
γ	106.648 ± 0.004°
Cell volume	5580.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
226172 (current)	2019-11-10	cif/ Adding structures of 4516181, 4516182, 4516183, 4516184, 4516185 via cif-deposit CGI script.	4516185.cif