Crystallography Open Database

Information card for entry 4347593

Preview

Coordinates	4347593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H96 N24 O24 Re6
Calculated formula	C126 H96 N24 O24 Re6
SMILES	c1cccc2c1cc1c(n3c[n]1[Re]1(n4cc[n](c4)[Re]4([n]5cn(c6c5cc5c(c6)cccc5)Cc5c6Cn7c8c(cc9ccccc9c8)[n](c7)[Re]7(n8cc[n](c8)[Re]8([n]9cn(c%10c9cc9c(c%10)cccc9)Cc(c6Cn6c[n](c9c6cc6c(c9)cccc6)[Re](n6cc[n]1c6)(C#[O])(C#[O])(C#[O])n1cc[n]4c1)c(C3)c5Cn1c[n](c3c1cc1c(c3)cccc1)[Re](n1cc[n]7c1)(C#[O])(C#[O])(C#[O])n1cc[n]8c1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c2.CC(=O)C.CC(C)=O.O.CC(=O)C.CC(C)=O.O
Title of publication	Spheroid Metallacycles and Metallocavitands with Calixarene- and/or Cleft-Shaped Receptors on the Surface.
Authors of publication	Shankar, Bhaskaran; Marimuthu, Rajendiran; Deval Sathiyashivan, Shankar; Sathiyendiran, Malaichamy
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4537 - 4544
a	14.609 ± 0.004 Å
b	15.011 ± 0.004 Å
c	16.039 ± 0.005 Å
α	107.27 ± 0.005°
β	91.454 ± 0.005°
γ	105.883 ± 0.005°
Cell volume	3208.6 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0652
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
232397 (current)	2019-11-23	cif/ Adding structures of 4347592, 4347593, 4347594, 4347595, 4347596 via cif-deposit CGI script.	4347593.cif