Crystallography Open Database

Information card for entry 4347592

Preview

Coordinates	4347592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H96 N24 O20 Re6
Calculated formula	C144 H96 N24 O20 Re6
SMILES	c1ccc2c(c1)cc1c(c2)n2c[n]1[Re]1(C#[O])(C#[O])(C#[O])n3c4cc5c(cccc5)cc4[n](c3)[Re]3(C#[O])(C#[O])(C#[O])n4c5cc6ccccc6cc5[n](c4)[Re]2(C#[O])(C#[O])(C#[O])[n]2c4ccccc4n(c2)Cc2c4c(c5c(c2Cn2c6ccccc6[n](c2)[Re]2(C#[O])(C#[O])(C#[O])[n]6c7cc8ccccc8cc7n(c6)[Re](C#[O])(C#[O])([n]6c7c(cc8ccccc8c7)n(c6)[Re](C#[O])(C#[O])(C#[O])([n]6c7cc8ccccc8cc7n2c6)[n]2c6ccccc6n(C4)c2)([n]2cn(C5)c4c2cccc4)C#[O])Cn2c[n]1c1c2cccc1)Cn1c2ccccc2[n]3c1.O=C(C)C.O=C(C)C
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	16.3674 ± 0.0012 Å
b	27.1222 ± 0.0019 Å
c	34.577 ± 0.003 Å
α	90°
β	120.171 ± 0.011°
γ	90°
Cell volume	13270 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.213
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.2697
Weighted residual factors for all reflections included in the refinement	0.3655
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4347592.cif